Computational Chemistry | Lund University Publications

Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles Tesei, Giulio ^LU ; Hsiao, Ya Wen ; Dabkowska, Aleksandra ; Grõnberg, Gunnar ; Arteta, Marianna Yanez ; Ulkoski, David ; Bray, David J. ; Trulsson, Martin ^LU

; Ulander, Johan and Lund, Mikael ^LU

, et al. (2024) In Proceedings of the National Academy of Sciences of the United States of America 121(2).

Contribution to journal › Article

Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C^∧N^∧C) Pincer Ligand─A Comparative Study Prakash, Om ^LU ; Lindh, Linnea ^LU

; Gupta, Arvind Kumar ^LU ; Hoang Hai, Yen Tran ^LU ; Kaul, Nidhi ; Chábera, Pavel ^LU ; Lindgren, Fredrik ; Ericsson, Tore ; Häggström, Lennart and Strand, Daniel ^LU , et al. (2024) In Inorganic Chemistry 63(6). p.2909-2918

Contribution to journal › Article

H₂ formation from the E₂–E₄ states of nitrogenase Jiang, Hao ^LU

and Ryde, Ulf ^LU

(2024) In Physical Chemistry Chemical Physics 26(2). p.1364-1375

Contribution to journal › Article

Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)₄H]⁻ Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods Vysotskiy, Victor P. ^LU ; Filippi, Claudia and Ryde, Ulf ^LU

(2024) In Journal of Physical Chemistry A 128(7). p.1358-1374

Contribution to journal › Article

Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes Lindh, Linnea ^LU

; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Fan, Hao ^LU ; Gordivska, Olga ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU and Chábera, Pavel ^LU , et al. (2024) In Coordination Chemistry Reviews 506.

Contribution to journal › Scientific review

A multi-scale numerical approach to study monoclonal antibodies in solution Polimeni, Marco ^LU ; Zaccarelli, Emanuela ; Gulotta, Alessandro ^LU ; Lund, Mikael ^LU

; Stradner, Anna ^LU and Schurtenberger, Peter ^LU

(2024) In APL Bioengineering 8(1).

Contribution to journal › Article

Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU

(2024) In Journal of Chemical Physics 160(8).

Contribution to journal › Article

QM/MM study of the catalytic reaction of aphid myrosinase Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2024) In International Journal of Biological Macromolecules 262.

Contribution to journal › Article

Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions Losada, Iria Bolaño ^LU and Persson, Petter ^LU (2024) In Journal of Chemical Physics 160(7).

Contribution to journal › Article

Modeling Photofunctional Transition Metal Complexes Bolano Losada, Iria ^LU (2024)

Thesis › Doctoral thesis (compilation)

How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study Prakash, Om ^LU ; Chábera, Pavel ^LU ; Kaul, Nidhi ; Hlynsson, Valtýr F. ^LU ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Hoang Hai, Yen Tran ^LU ; Huang, Ping ; Bendix, Jesper and Ericsson, Tore , et al. (2024) In Inorganic Chemistry 63(10). p.4461-4473

Contribution to journal › Article

A comprehensive exploration of structural and electronic properties of molybdenum clusters Wei, Yao ; Veryazov, Valera ^LU

and Kantorovich, Lev (2024) In APL Materials 12(3).

Contribution to journal › Article

Interplay of halogen bonding and solvation in protein-ligand binding Verteramo, Maria Luisa ^LU ; Ignjatović, Majda Misini ; Kumar, Rohit ^LU ; Wernersson, Sven ^LU ; Ekberg, Vilhelm ^LU ; Wallerstein, Johan ^LU ; Carlström, Göran ^LU

; Chadimová, Veronika ; Leffler, Hakon ^LU and Zetterberg, Fredrik , et al. (2024) In iScience 27(4).

Contribution to journal › Article

Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters Zhai, Huanchen ; Lee, Seunghoon ; Cui, Zhi Hao ; Cao, Lili ^LU ; Ryde, Ulf ^LU

and Chan, Garnet Kin Lic (2023) In Journal of Physical Chemistry A 127(47). p.9974-9984

Contribution to journal › Article

Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think Rodrigues, Gabriel L.S. ^LU ; Scott, Mikael ^LU and Delcey, Mickael G. ^LU

(2023) In Journal of Physical Chemistry A 127(44). p.9381-9388

Contribution to journal › Article

Salt Effects on Caffeine across Concentration Regimes Hervø-Hansen, Stefan ^LU ; Polák, Jakub ^LU ; Tomandlová, Markéta ; Dzubiella, Joachim ; Heyda, Jan and Lund, Mikael ^LU

(2023) In Journal of Physical Chemistry B 127(48). p.10253-10265

Contribution to journal › Article

Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers Lindh, Linnea ^LU

; Pascher, Torbjörn ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU ; Chábera, Pavel ^LU ; Persson, Petter ^LU and Yartsev, Arkady ^LU

(2023) In Journal of Physical Chemistry A 127(48). p.10210-10222

Contribution to journal › Article

A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling Yousefian, Zakiyeh ^LU (2023)

Thesis › Licentiate thesis

Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale Scott, Mikael ^LU ; Rodrigues, Gabriel L.S. ^LU ; Li, Xin and Delcey, Mickael G. ^LU

(2023) In Journal of Chemical Theory and Computation

Contribution to journal › Article

Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation Bakker, Michael J. ^LU ; Sørensen, Henrik V. ^LU and Skepö, Marie ^LU (2023) In Journal of Chemical Theory and Computation

Contribution to journal › Article

Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations Losada, Iria Bolaño ^LU and Persson, Petter ^LU (2023) In Chemical Science 14(47). p.13713-13721

Contribution to journal › Article

Phase transitions of ionic fluids in nanoporous electrodes Emrani, Ayeh ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In European Physical Journal E 46(10).

Contribution to journal › Article

A study of hydroelastic fluid-structure interaction with application to immersed cantilevers Lorentzon, Johan ^LU (2023)

Thesis › Doctoral thesis (compilation)

Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose Arumughan, Vishnu ; Özeren, Hüsamettin Deniz ; Hedenqvist, Mikael ; Skepö, Marie ^LU ; Nypelö, Tiina ; Hasani, Merima and Larsson, Anette ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(42). p.15014-15021

Contribution to journal › Article

Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations Jiang, Hao ^LU

; Lundgren, Kristoffer j. m. ^LU and Ryde, Ulf ^LU

(2023) In Inorganic Chemistry 62(48). p.19433-19445

Contribution to journal › Article

Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method Furikado, Ippei ; Forsman, Jan ^LU and Nylander, Tommy ^LU (2023) In Analytical Chemistry 95(41). p.15286-15292

Contribution to journal › Article

An embedded cluster CASPT2 study of the Ce:YVO4 spectrum Larsson, Dennis ^LU and Veryazov, Valera ^LU

(2023) In The Journal of chemical physics 159(11).

Contribution to journal › Article

Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers Ridolfi, Andrea ^LU ; Cardellini, Jacopo ; Gashi, Fatlinda ^LU ; van Herwijnen, Martijn J.C. ; Trulsson, Martin ^LU

; Campos-Terán, José ^LU ; H. M. Wauben, Marca ; Berti, Debora ; Nylander, Tommy ^LU and Stenhammar, Joakim ^LU (2023) In Journal of Colloid and Interface Science 650. p.883-891

Contribution to journal › Article

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods Vysotskiy, Victor P. ^LU ; Torbjörnsson, Magne ^LU ; Jiang, Hao ^LU

; Larsson, Dennis ^LU ; Cao, Lili ^LU ; Ryde, Ulf ^LU

; Zhai, Huanchen ; Lee, Seunghoon and Chan, Garnet Kin-Lic (2023) In The Journal of chemical physics 159(4).

Contribution to journal › Article

Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding Kulakova, Alina ; Augustijn, Dillen ; El Bialy, Inas ; Gentiluomo, Lorenzo ; Greco, Maria Laura ; Hervø-Hansen, Stefan ^LU ; Indrakumar, Sowmya ; Mahapatra, Sujata ; Martinez Morales, Marcello and Pohl, Christin ^LU , et al. (2023) In Molecular Pharmaceutics 20(6). p.2951-2965

Contribution to journal › Article

(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae) van de Beek, Abraham ; Drenckhahn, Detlev ; DeVriese, Hendrik ; Gregor, Thomas ; van den Ham, Erik ; Haveman, Rense ; Hohla, Michael ; Kiraly, Gergely ; Kosiński, Piotr and Matzke-Hajek, Günter , et al. (2023) In Taxon 72(3). p.672-673

Contribution to journal › Debate/Note/Editorial

Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment Scott, Mikael ^LU and Delcey, Mickael G ^LU

(2023) In Journal of Chemical Theory and Computation 19(17). p.5924-5937

Contribution to journal › Article

Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory Trulsson, Martin ^LU

(2023) In Langmuir 39(22). p.7642-7647

Contribution to journal › Article

Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy Scrima, Simone ; Tiberti, Matteo ; Ryde, Ulf ^LU

; Lambrughi, Matteo and Papaleo, Elena (2023) In Biochimica et Biophysica Acta - Proteins and Proteomics 1871(4).

Contribution to journal › Article

Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience De Gracia Triviño, Juan Angel ; Delcey, Mickael G. ^LU

and Wendin, Göran (2023) In Journal of Chemical Theory and Computation 19(10). p.2863-2872

Contribution to journal › Article

MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments Delcey, Mickaël G. ^LU

(2023) In Wiley Interdisciplinary Reviews: Computational Molecular Science 13(6).

Contribution to journal › Article

Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2023) In Scientific Reports 13(1).

Contribution to journal › Article

Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties Gunnarsson, Maria ^LU ; Larsson, Sandra ^LU ; Malak, Monika ; Ericson, Marica B. ; Topgaard, Daniel ^LU and Sparr, Emma ^LU (2023) In Biomacromolecules 24(6). p.2661-2673

Contribution to journal › Article

Free-energy studies of ligand-binding affinities Ekberg, Vilhelm ^LU (2023)

Thesis › Doctoral thesis (compilation)

Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2023) In Journal of Physical Chemistry B 127(20). p.4480-4495

Contribution to journal › Article

Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex Jones, Robert W. ; Auty, Alexander J. ; Wu, Guanzhi ; Persson, Petter ^LU ; Appleby, Martin V. ; Chekulaev, Dimitri ; Rice, Craig R. ; Weinstein, Julia A. ; Elliott, Paul I.P. and Scattergood, Paul A. (2023) In Journal of the American Chemical Society 145(22). p.12081-12092

Contribution to journal › Article

The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU

; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU

; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991

Contribution to journal › Article

N2 binding to the E0–E4 states of nitrogenase Jiang, Hao ^LU

and Ryde, Ulf ^LU

(2023) In Dalton Transactions 52(26). p.9104-9120

Contribution to journal › Article

Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines Eriksson Skog, Amanda ^LU ; Corucci, Giacomo ; Tully, Mark D ; Fragneto, Giovanna ; Gerelli, Yuri and Skepö, Marie ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(22). p.7694-7706

Contribution to journal › Article

From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data Lenton, Samuel ^LU ; Fagerberg, Eric ^LU ; Tully, Mark and Skepö, Marie ^LU (2023) In Methods in Enzymology 678. p.299-330

Chapter in Book/Report/Conference proceeding › Book chapter

Computational Studies of Metalloenzymes Torbjörnsson, Magne ^LU (2023)

Thesis › Doctoral thesis (compilation)

Histidine oxidation in lytic polysaccharide monooxygenase Torbjörnsson, Magne ^LU ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU

and Hedegård, Erik Donovan ^LU (2023) In Journal of Biological Inorganic Chemistry 28(3). p.317-328

Contribution to journal › Article

A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2023) In Physical Chemistry Chemical Physics 25(8). p.6153-6163

Contribution to journal › Article

Ground State Configurations and Metastable Phases of Charged Linear Rods Sewring, Tor ^LU and Trulsson, Martin ^LU

(2023) In ACS Omega 8(6). p.6040-6051

Contribution to journal › Article

Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes Stenberg, Samuel ^LU ; Vo, Phuong ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In Electrochimica Acta 437.

Contribution to journal › Article

Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase Jiang, Hao ^LU

; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU

(2023) In Molecules 28(1).

Contribution to journal › Article

Anisotropic protein-protein interactions in dilute and concentrated solutions Pasquier, Coralie ^LU ; Midtgaard, Søren Roi ; Polimeni, Marco ^LU ; Jørgensen, Christian Isak ^LU ; Arleth, Lise ; Callisen, Thomas H. and Lund, Mikael ^LU

(2023) In Journal of Colloid and Interface Science 629. p.794-804

Contribution to journal › Article

Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes Rosemann, Nils W. ^LU ; Lindh, Linnea ^LU

; Bolaño Losada, Iria ^LU ; Kaufhold, Simon ^LU

; Prakash, Om ^LU ; Ilic, Aleksandra ^LU

; Schwarz, Jesper ^LU ; Wärnmark, Kenneth ^LU ; Chábera, Pavel ^LU and Yartsev, Arkady ^LU

, et al. (2023) In Chemical Science 14(13). p.3569-3579

Contribution to journal › Article

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase Meelua, Wijitra ; Wanjai, Tanchanok ; Thinkumrob, Natechanok ; Oláh, Julianna ; Cairns, James R.Ketudat ; Hannongbua, Supa ; Ryde, Ulf ^LU

and Jitonnom, Jitrayut (2023) In Physical Chemistry Chemical Physics 25(12). p.8767-8778

Contribution to journal › Article

Combining crystallography with quantum mechanics Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2022) In Current Opinion in Structural Biology 72. p.18-26

Contribution to journal › Scientific review

Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments Koder Hamid, Mona ^LU ; Månsson, Linda K. ^LU ; Meklesh, Viktoriia ^LU ; Persson, Per ^LU and Skepö, Marie ^LU (2022) In Frontiers in Molecular Biosciences 9.

Contribution to journal › Article

From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection Lenton, Samuel ^LU ; Tully, Mark D. and Skepö, Marie ^LU (2022) In Methods in Enzymology 677. p.457-478

Chapter in Book/Report/Conference proceeding › Book chapter

Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer Fridolf, Simon ^LU ; Koder Hamid, Mona ^LU ; Svenningsson, Leo ^LU ; Skepö, Marie ^LU ; Sparr, Emma ^LU and Topgaard, Daniel ^LU (2022) In Physical Chemistry Chemical Physics 24(41). p.25588-25601

Contribution to journal › Article

Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials Zigmantas, Donatas ^LU

; Polívka, Tomáš ; Persson, Petter ^LU and Sundström, Villy ^LU (2022) In Chemical Physics Reviews 3(4).

Contribution to journal › Article

Self-Interactions of Two Monoclonal Antibodies : Small-Angle X-ray Scattering, Light Scattering, and Coarse-Grained Modeling Mahapatra, Sujata ; Polimeni, Marco ^LU ; Gentiluomo, Lorenzo ; Roessner, Dierk ; Frieß, Wolfgang ; Peters, Günther H. J. ; Streicher, Werner W. ; Lund, Mikael ^LU

and Harris, Pernille (2022) In Molecular Pharmaceutics 19(2). p.508-519

Contribution to journal › Article

A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions Hosseini, Atiyeh Najla ; Lund, Mikael ^LU

and Ejtehadi, Mohammad Reza (2022) In Physical Chemistry Chemical Physics 24(6). p.3647-3654

Contribution to journal › Article

Anion-cation contrast of small molecule solvation in salt solutions Hervø-Hansen, Stefan ^LU ; Heyda, Jan ; Lund, Mikael ^LU

and Matubayasi, Nobuyuki (2022) In Physical Chemistry Chemical Physics 24(5). p.3238-3249

Contribution to journal › Article

Bone mineral : A trojan horse for bone cancers. Efficient mitochondria targeted delivery and tumor eradication with nano hydroxyapatite containing doxorubicin Liu, Yang ^LU ; Nadeem, Aftab ^LU ; Sebastian, Sujeesh ^LU

; Olsson, Martin A. ^LU ; Wai, Sun N. ; Styring, Emelie ^LU ; Engellau, Jacob ^LU ; Isaksson, Hanna ^LU

; Tägil, Magnus ^LU and Lidgren, Lars ^LU , et al. (2022) In Materials Today Bio 14.

Contribution to journal › Article

Modeling of inorganic ions in aqueous solution Aspelin, Vidar ^LU (2022)

Thesis › Doctoral thesis (compilation)

Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites Aspelin, Vidar ^LU ; Lidskog, Anna ^LU ; Solano Arribas, Carlos ; Hervø-Hansen, Stefan ^LU ; Stenqvist, Björn ^LU ; Chudoba, Richard ^LU

; Wärnmark, Kenneth ^LU and Lund, Mikael ^LU

(2022) In Journal of the American Chemical Society 144(7). p.2921-2932

Contribution to journal › Article

Electro-mechanically switchable hydrocarbons based on [8]annulenes Tasić, Magdalena ^LU ; Ivković, Jakov ^LU ; Carlström, Göran ^LU

; Melcher, Michaela ^LU ; Bollella, Paolo ; Bendix, Jesper ; Gorton, Lo ^LU ; Persson, Petter ^LU ; Uhlig, Jens ^LU and Strand, Daniel ^LU (2022) In Nature Communications 13(1).

Contribution to journal › Article

How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H₂-evolving Mo oxides/sulphides as case studies Rovaletti, Anna ; Ryde, Ulf ^LU

; Moro, Giorgio ; Cosentino, Ugo and Greco, Claudio ^LU (2022) In Physical chemistry chemical physics : PCCP 24(48). p.29471-29479

Contribution to journal › Article

Hybrids between Rubus caesius and Rubus sect. Corylifolii (Rosaceae) and their relation to R. cyclomorphus, R. tiliaster, R. glauciformis, R. slesvicensis and R. firmus Lewin, Marcus ; Zhou, Mingyue ; Montes, Melanie S. ; Mattsson, Tore ; Burén, Tomas ; Hedrén, Mikael ^LU and Ryde, Ulf ^LU

(2022) In Nordic Journal of Botany 2022(12).

Contribution to journal › Article

Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach Markgren, Joel ^LU ; Rasheed, Faiza ; Hedenqvist, Mikael S. ; Skepö, Marie ^LU and Johansson, Eva (2022) In International Journal of Biological Macromolecules 211. p.592-615

Contribution to journal › Article

Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU

and Greco, Claudio ^LU (2022) In ChemPhysChem 23(8).

Contribution to journal › Article

Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach Larsson, Ernst D. ^LU and Veryazov, Valera ^LU

(2022) In Frontiers in Chemistry 10.

Contribution to journal › Article

A program system for self-consistent embedded potentials for ionic crystals Larsson, Ernst D. ^LU ; Krośnicki, Marek and Veryazov, Valera ^LU

(2022) In Chemical Physics 562.

Contribution to journal › Article

Assessing the structural and dynamical properties of concentrated solutions of the disordered proteins Histatin 5 and its tandem repeat Fagerberg, Eric ^LU (2022)

Thesis › Doctoral thesis (compilation)

Interactions between conducting surfaces in salt solutions Stenberg, Samuel ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2022) In Soft Matter 18(8). p.1636-1643

Contribution to journal › Article

On stability and relaxation techniques for partitioned fluid-structure interaction simulations Lorentzon, Johan ^LU and Revstedt, Johan ^LU (2022) In Engineering Reports 4(10).

Contribution to journal › Article

The influence of hydrodynamic damping on the motion of an immersed elastic cantilever Lorentzon, J. ^LU ; Revstedt, J. ^LU and Austrell, P.E. ^LU (2022) In European Journal of Mechanics B - Fluids 95.

Contribution to journal › Article

Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived ²LMCT Excited States Prakash, Om ^LU ; Lindh, Linnea ^LU

; Kaul, Nidhi ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Johnson, Catherine ; Chábera, Pavel ^LU ; Ilic, Aleksandra ^LU

; Schwarz, Jesper ^LU and Gupta, Arvind Kumar ^LU , et al. (2022) In Inorganic Chemistry 61(44). p.17515-17526

Contribution to journal › Article

Borylation in the Second Coordination Sphere of Fe^IICyanido Complexes and Its Impact on Their Electronic Structures and Excited-State Dynamics Schmid, Lucius ; Chábera, Pavel ^LU ; Rüter, Isabelle ; Prescimone, Alessandro ; Meyer, Franc ; Yartsev, Arkady ^LU

; Persson, Petter ^LU and Wenger, Oliver S. (2022) In Inorganic Chemistry 61(40). p.15853-15863

Contribution to journal › Article

Extending relativistic linear response theory to address solvent effects Creutzberg, Joel ^LU (2022)

Thesis › Doctoral thesis (compilation)

QM/MM Study of Partial Dissociation of S2B for the E₂ Intermediate of Nitrogenase Jiang, Hao ^LU

; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU

(2022) In Inorganic Chemistry 61(45). p.18067-18076

Contribution to journal › Article

Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B Jiang, Hao ^LU

; Svensson, Oskar K. G. ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU

(2022) In Angewandte Chemie (International edition) 61(39).

Contribution to journal › Article

Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations Ritacca, Alessandra G. ; Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU

; Sicilia, Emilia and Greco, Claudio ^LU (2022) In ACS Catalysis 12(12). p.7336-7343

Contribution to journal › Article

Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation Xu, Yongtao ; Fan, Baoyi ; Gao, Yunlong ; Chen, Yifan ; Han, Di ; Lu, Jiarui ; Liu, Taigang ; Gao, Qinghe ; Zhang, John Zenghui and Wang, Meiting ^LU (2022) In Molecules 27(23).

Contribution to journal › Article

New relativistic quantum chemical methods for understanding light-induced therapeutics Hedegård, Erik Donovan ^LU and Creutzberg, Joel ^LU (2022) In Dalton Transactions 51(42). p.16055-16064

Contribution to journal › Scientific review

Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes Temperton, Robert H. ^LU ; Kawde, Anurag ^LU ; Eriksson, Axl ^LU ; Wang, Weijia ^LU ; Kokkonen, Esko ^LU

; Jones, Rosemary ^LU ; Gericke, Sabrina Maria ^LU ; Zhu, Suyun ^LU ; Quevedo, Wilson and Seidel, Robert , et al. (2022) In Journal of Chemical Physics 157(24).

Contribution to journal › Article

Towards a multiconfigurational description of the electronic structure in solids Larsson, Ernst Dennis ^LU (2022)

Thesis › Doctoral thesis (compilation)

Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks Ekberg, Vilhelm ^LU ; L. Samways, Marley ; Misini Ignjatović, Majda ^LU ; W. Essex, Jonathan and Ryde, Ulf ^LU

(2022) In ACS Physical Chemistry Au 2(3). p.247-259

Contribution to journal › Article

Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate Abrikosov, Alexei I. and Veryazov, Valera ^LU

(2022) In Solid State Phenomena 338. p.123-128

Contribution to journal › Article

Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides Ashkarran, Ali Akbar ; Hosseini, Atiyeh ^LU ; Loloee, Reza ; Perry, George ; Lee, Ki Bum ; Lund, Mikael ^LU

; Ejtehadi, Mohammad Reza and Mahmoudi, Morteza (2022) In Journal of Colloid and Interface Science 606. p.2038-2050

Contribution to journal › Article

Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions Haddadi, Sara ^LU (2022)

Thesis › Doctoral thesis (compilation)

Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand Jiang, Hao ^LU

and Ryde, Ulf ^LU

(2022) In Chemistry - A European Journal 28(14).

Contribution to journal › Article

Computational protein crystallography : How to get the most out of your data Bergmann, Justin ^LU (2022)

Thesis › Doctoral thesis (compilation)

Interfacial behaviours of ionic fluids : Theory and simulations Stenberg, Samuel ^LU (2022)

Thesis › Doctoral thesis (compilation)

Benchmarking ANO-R basis set for multiconfigurational calculations Larsson, E D ^LU ; Zobel, J P ^LU and Veryazov, V ^LU

(2022) In Electronic Structure 4(1).

Contribution to journal › Article

Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning Cirri, Damiano ; Bazzicalupi, Carla ; Ryde, Ulf ^LU

; Bergmann, Justin ^LU ; Binacchi, Francesca ; Nocentini, Alessio ; Pratesi, Alessandro ; Gratteri, Paola and Messori, Luigi (2022) In International Journal of Biological Macromolecules 211. p.506-513

Contribution to journal › Article

Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins Jafari, Sonia ; Tavares Santos, Yakini A. ; Bergmann, Justin ^LU ; Irani, Mehdi ^LU and Ryde, Ulf ^LU

(2022) In Inorganic Chemistry 61(16). p.5991-6007

Contribution to journal › Article

Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks Creutzberg, Joel ^LU and Hedegård, Erik D. ^LU (2022) In Journal of Chemical Theory and Computation 18(6). p.3671-3686

Contribution to journal › Article

Electronic polarization effects on membrane translocation of anti-cancer drugs Najla Hosseini, Atiyeh ; Lund, Mikael ^LU

and Ejtehadi, Mohammad Reza (2022) In Physical Chemistry Chemical Physics 24(20). p.12281-12292

Contribution to journal › Article

Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids Vo, Phuong ; Forsman, Jan ^LU and Woodward, Clifford E. (2022) In Journal of Chemical Theory and Computation 18(6). p.3766-3780

Contribution to journal › Article

Photofunctionality of iron(III) N-heterocyclic carbenes and related d⁵ transition metal complexes Chábera, Pavel ^LU ; Lindh, Linnea ^LU

; Rosemann, Nils W. ^LU ; Prakash, Om ^LU ; Uhlig, Jens ^LU ; Yartsev, Arkady ^LU

; Wärnmark, Kenneth ^LU ; Sundström, Villy ^LU and Persson, Petter ^LU (2021) In Coordination Chemistry Reviews 426.

Contribution to journal › Scientific review

Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution Haddadi, Sara ^LU ; Skepö, Marie ^LU ; Jannasch, Patric ^LU

; Manner, Sophie ^LU and Forsman, Jan ^LU (2021) In Journal of Colloid and Interface Science 581. p.669-681

Contribution to journal › Article

Exploring ligand dynamics in protein crystal structures with ensemble refinement Caldararu, Octav ^LU ; Ekberg, Vilhelm ^LU ; Logan, Derek T. ^LU

; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2021) In Acta Crystallographica Section D: Structural Biology 77. p.1099-1115

Contribution to journal › Article

On the Thermodynamic Solvation of Biomolecules in Solution Hervö Hansen, Stefan ^LU (2021)

Thesis › Doctoral thesis (compilation)

Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments Polimeni, Marco ^LU (2021)

Thesis › Doctoral thesis (compilation)

Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces Johnson, Samantha ; Blakemore, James D. ; Brunschwig, Bruce S. ; Lewis, Nathan S. ; Gray, Harry B. ; Goddard, William A., III and Persson, Petter ^LU (2021) In Physical Chemistry Chemical Physics 23(16). p.9921-9929

Contribution to journal › Article

Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins Jephthah, Stephanie ^LU (2021)

Thesis › Doctoral thesis (compilation)

The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase Mcevoy, Aina ; Creutzberg, Joel ^LU ; Singh, Raushan K. ; Bjerrum, Morten J. and Hedegård, Erik D. ^LU (2021) In Chemical Science 12(1). p.352-362

Contribution to journal › Article

Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2021) In Inorganic Chemistry p.303-314

Contribution to journal › Article

Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2021) In Journal of Inorganic Biochemistry 219.

Contribution to journal › Article

Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins Lenton, Samuel ^LU ; Hervø-Hansen, Stefan ^LU ; Popov, Anton M. ; Tully, Mark D. ; Lund, Mikael ^LU

and Skepö, Marie ^LU (2021) In Biomacromolecules 22(4). p.1532-1544

Contribution to journal › Article

QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi ^LU (2021) In Journal of Chemical Theory and Computation 17(3). p.1822-1841

Contribution to journal › Article

Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions Haddadi, Sara ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Fluid Phase Equilibria 540.

Contribution to journal › Article

Structural transitions at electrodes, immersed in simple ionic liquid models Lu, Hongduo ^LU ; Stenberg, Samuel ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Soft Matter 17(14). p.3876-3885

Contribution to journal › Article

Critical evaluation of a crystal structure of nitrogenase with bound N₂ ligands Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2021) In Journal of Biological Inorganic Chemistry 26(2-3). p.341-353

Contribution to journal › Article

QM/MM study of the binding of H₂ to MoCu CO dehydrogenase : development and applications of improved H₂ van der Waals parameters Rovaletti, Anna ; Greco, Claudio ^LU and Ryde, Ulf ^LU

(2021) In Journal of Molecular Modeling 27(3).

Contribution to journal › Article

Charge Interactions in a Highly Charge-Depleted Protein Hervø-Hansen, Stefan ^LU ; Højgaard, Casper ; Johansson, Kristoffer Enøe ; Wang, Yong ; Wahni, Khadija ; Young, David ; Messens, Joris ; Teilum, Kaare ^LU ; Lindorff-Larsen, Kresten and Winther, Jakob Rahr (2021) In Journal of the American Chemical Society 143(6). p.2500-2508

Contribution to journal › Article

Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere Wegeberg, Christina ; Skavenborg, Mathias L. ; Liberato, Andrea ; McPherson, James N. ; Browne, Wesley R. ; Hedegård, Erik D. ^LU and McKenzie, Christine J. (2021) In Inorganic Chemistry 60(3). p.1975-1984

Contribution to journal › Article

Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C Wallerstein, Johan ^LU ; Ekberg, Vilhelm ^LU ; Misini Ignjatović, Majda ^LU ; Kumar, Rohit ^LU ; Caldararu, Octav ^LU ; Peterson, Kristoffer ^LU ; Wernersson, Sven ^LU ; Brath, Ulrika ^LU ; Leffler, Hakon ^LU and Oksanen, Esko ^LU , et al. (2021) In Journal of the American Chemical Society 1(4). p.484-500

Contribution to journal › Article

Polymer-Like Self-Assembled Structures from Particles with Isotropic Interactions : Dependence upon the Range of the Attraction Haddadi, Sara ^LU ; Lu, Hongduo ^LU ; Bäcklund, Marcus ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Langmuir 37. p.6052-6061

Contribution to journal › Article

Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase Theibich, Yusuf A. ; Sauer, Stephan P.A. ; Leggio, Leila Lo and Hedegård, Erik D. ^LU (2021) In Computational and Structural Biotechnology Journal 19. p.555-567

Contribution to journal › Article

The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions Fagerberg, Eric ^LU ; Mansson, Linda K. ^LU ; Lenton, Samuel ^LU and Skepo, Marie ^LU (2021) In Journal of Physical Chemistry B 124(52). p.11843-11853

Contribution to journal › Article

Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex Kaufhold, Simon ^LU

; Rosemann, Nils W. ^LU ; Chábera, Pavel ^LU ; Lindh, Linnea ^LU

; Bolanõ Losada, Iria ^LU ; Uhlig, Jens ^LU ; Pascher, Torbjörn ^LU ; Strand, Daniel ^LU ; Wärnmark, Kenneth ^LU and Yartsev, Arkady ^LU

, et al. (2021) In Journal of the American Chemical Society p.1307-1312

Contribution to journal › Article

PED in 2021 : A major update of the protein ensemble database for intrinsically disordered proteins Lazar, Tamas ; Martínez-Pérez, Elizabeth ; Quaglia, Federica ; Hatos, András ; Chemes, Lucía B. ; Iserte, Javier A. ; Méndez, Nicolás A. ; Garrone, Nicolás A. ; Saldaño, Tadeo E. and Marchetti, Julia , et al. (2021) In Nucleic Acids Research 49(D1). p.404-411

Contribution to journal › Article

The effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins Rieloff, Ellen ^LU and Skepö, Marie ^LU (2021) In International Journal of Molecular Sciences 22(20).

Contribution to journal › Article

From Attraction to Repulsion to Attraction: Non-Monotonic Temperature Dependence of Polymer-Mediated Interactions in Colloidal Dispersions Haddadi, Sara ^LU ; Skepö, Marie ^LU and Forsman, Jan ^LU (2021) In ACS Nanoscience AU 1(1). p.69-80

Contribution to journal › Article

Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity Jephthah, Stephanie ^LU ; Pesce, Francesco ; Lindorff-Larsen, Kresten and Skepö, Marie ^LU (2021) In Journal of Chemical Theory and Computation 17(10). p.6634-6646

Contribution to journal › Article

Hybrids between Rubus idaeus and Rubus sect. Corylifolii and their relation to R. pruinosus and R. rosanthus Ryde, Ulf ^LU

; Montes, Melanie S. ; Zhou, Mingyue ; Mattsson, Tore ; Burén, Tomas and Hedrén, Mikael ^LU (2021) In Nordic Journal of Botany 39(8).

Contribution to journal › Article

Oxygen chemistry of halogen-doped CeO₂(111) Wolf, Matthew J. ; Larsson, Ernst D. ^LU and Hermansson, Kersti (2021) In Physical Chemistry Chemical Physics 23(35). p.19375-19385

Contribution to journal › Article

Molecular dynamics simulations of phosphorylated intrinsically disordered proteins : A force field comparison Rieloff, Ellen ^LU and Skepö, Marie ^LU (2021) In International Journal of Molecular Sciences 22(18).

Contribution to journal › Article

Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase Torbjörnsson, Magne ^LU and Ryde, Ulf ^LU

(2021) In Electronic Structure 3(3).

Contribution to journal › Article

Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins Rieloff, Ellen ^LU (2021)

Thesis › Doctoral thesis (compilation)

Electrostatics Drive Oligomerization and Aggregation of Human Interferon Alpha-2a Pohl, Christin ^LU ; Polimeni, Marco ^LU ; Indrakumar, Sowmya ; Streicher, Werner ; Peters, Günther H.J. ; Nørgaard, Allan ; Lund, Mikael ^LU

and Harris, Pernille (2021) In Journal of Physical Chemistry B 125(50). p.13657-13669

Contribution to journal › Article

Virtual cell model for osmotic pressure calculation of charged biomolecules Polimeni, Marco ^LU ; Pasquier, Coralie ^LU and Lund, Mikael ^LU

(2021) In Journal of Chemical Physics 155(19).

Contribution to journal › Article

Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps Kelpšas, Vinardas ^LU ; Caldararu, Octav ^LU ; Blakeley, Matthew P. ; Coquelle, Nicolas ; Wierenga, Rikkert K. ; Ryde, Ulf ^LU

; von Wachenfeldt, Claes ^LU and Oksanen, Esko ^LU (2021) In IUCrJ 8(Pt 4). p.633-643

Contribution to journal › Article

Norske bjørnebær 6. Sørlandsbjørnebær Rubus ”firmus” Arnstein Lye, Kåre and Ryde, Ulf ^LU

(2021) In Blyttia: norsk botanisk forenings tidsskrift 79(1). p.39-45

Contribution to journal › Article

Can the results of quantum refinement be improved with a continuum-solvation model? Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2021) In Acta Crystallographica. Section B: Structural Science 77(6). p.906-918

Contribution to journal › Article

Self-Diffusive Properties of the Intrinsically Disordered Protein Histatin 5 and the Impact of Crowding Thereon : A Combined Neutron Spectroscopy and Molecular Dynamics Simulation Study Fagerberg, Eric ^LU ; Lenton, Samuel ^LU ; Nylander, Tommy ^LU ; Seydel, Tilo and Skepö, Marie ^LU (2021) In Journal of Physical Chemistry B

Contribution to journal › Article

Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes Temperton, Robert H. ^LU ; Guo, Meiyuan ^LU ; D’Acunto, Giulio ^LU ; Johansson, Niclas ^LU ; Rosemann, Nils W. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Schnadt, Joachim ^LU

; Uhlig, Jens ^LU and Persson, Petter ^LU (2021) In Scientific Reports 11(1).

Contribution to journal › Article

Directional shear jamming of frictionless ellipses Trulsson, Martin ^LU

(2021) In Physical Review E 104(4).

Contribution to journal › Article

Direct Evidence for Reaction between Cellulose and CO₂from Nuclear Magnetic Resonance Gunnarsson, Maria ^LU ; Bernin, Diana ; Hasani, Merima ; Lund, Mikael ^LU

and Bialik, Erik ^LU (2021) In ACS Sustainable Chemistry and Engineering 9(42). p.14006-14011

Contribution to journal › Article

Charge Regulation during Amyloid Formation of α-Synuclein Pálmadóttir, Tinna ^LU ; Malmendal, Anders ^LU ; Leiding, Thom ^LU ; Lund, Mikael ^LU

and Linse, Sara ^LU (2021) In Journal of the American Chemical Society 143(20). p.7777-7791

Contribution to journal › Article

Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field Li, Bin ^LU ; Wang, Yong Lei ; Shi, Guang ; Gao, Yangyang ; Shi, Xinghua ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In ACS Nano 15(2). p.2363-2373

Contribution to journal › Article

On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies Ekberg, Vilhelm ^LU and Ryde, Ulf ^LU

(2021) In Journal of Chemical Theory and Computation 17(8). p.5379-5391

Contribution to journal › Article

Dye-sensitized solar cells based on Fe N-heterocyclic carbene photosensitizers with improved rod-like push-pull functionality Lindh, Linnea ^LU

; Gordivska, Olga ^LU ; Persson, Samuel ^LU ; Michaels, Hannes ; Fan, Hao ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Gupta, Arvind Kumar ^LU ; Benesperi, Iacopo and Uhlig, Jens ^LU , et al. (2021) In Chemical Science 12(48). p.16035-16053

Contribution to journal › Article

Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions Stenberg, Samuel ^LU and Forsman, Jan ^LU (2021) In Langmuir 37(49). p.14360-14368

Contribution to journal › Article

Orientational arrest in dense suspensions of elliptical particles under oscillatory shear flows Yousefian, Zakiyeh ^LU and Trulsson, Martin ^LU

(2021) In EPL 136(3).

Contribution to journal › Article

A numerical study of partitioned fluid-structure interaction applied to a cantilever in incompressible turbulent flow Lorentzon, Johan ^LU and Revstedt, Johan ^LU (2020) In International Journal for Numerical Methods in Engineering 121(5). p.806-827

Contribution to journal › Article

Interactions in aqueous salt solutions : Atomistic modelling versus experiment Aspelin, Vidar ^LU (2020)

Thesis › Licentiate thesis

Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU

(2020) In Journal of Biological Inorganic Chemistry 25(6). p.847-861

Contribution to journal › Article

Electrostatically Driven Structure Formation in Clay Dispersions Jansson, Maria ^LU (2020)

Thesis › Doctoral thesis (compilation)

Numerical study of dense particle flows under planar shear Dong, Junhao ^LU (2020)

Thesis › Doctoral thesis (compilation)

Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I Jafari, Sonia ; Ryde, Ulf ^LU

; Fouda, Adam Emad Ahmed ; Alavi, Fatemeh Sadat ; Dong, Geng ^LU and Irani, Mehdi ^LU (2020) In Inorganic Chemistry 59. p.2594-2603

Contribution to journal › Article

Bjärebjörnbär, ett nytt krypbjörnbär i Skåne Hedrén, Mikael ^LU ; Zhou, Mingyue ; Montes, Melanie S. and Ryde, Ulf ^LU

(2020) In Svensk Botanisk Tidskrift 114. p.22-31

Contribution to journal › Article

Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures Caldararu, Octav ^LU ; Misini Ignjatovic, Majda ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU

(2020) In RSC Advances 10. p.8435-8443

Contribution to journal › Article

What Is the Structure of the E4 Intermediate in Nitrogenase? Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Journal of Chemical Theory and Computation 16. p.1936-1952

Contribution to journal › Article

Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Journal of Catalysis 391. p.247-259

Contribution to journal › Article

Tuning the selective permeability of polydisperse polymer networks Kim, Won Kyu ; Chudoba, Richard ^LU

; Milster, Sebastian ; Roa, Rafael ; Kanduč, Matej and Dzubiella, Joachim (2020) In Soft Matter 16(35). p.8144-8154

Contribution to journal › Article

A Stable Homoleptic Organometallic Iron(IV) Complex Prakash, Om ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Huang, Ping ^LU ; Häggström, Lennart ; Ericsson, Tore ; Strand, Daniel ^LU ; Persson, Petter ^LU ; Bendix, Jesper and Lomoth, Reiner , et al. (2020) In Chemistry - A European Journal 26(56). p.12728-12732

Contribution to journal › Article

Strong-coupling theory of counterions with hard cores between symmetrically charged walls Šamaj, Ladislav ; Trulsson, Martin ^LU

and Trizac, Emmanuel (2020) In Physical Review E 102(4).

Contribution to journal › Article

Generalized Moment Correction for Long-Ranged Electrostatics Stenqvist, Björn ^LU ; Aspelin, Vidar ^LU and Lund, Mikael ^LU

(2020) In Journal of Chemical Theory and Computation 16(6). p.3737-3745

Contribution to journal › Article

Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus and Hedegård, Erik D. ^LU , et al. (2020) In The Journal of chemical physics 152(21).

Contribution to journal › Article

Modern quantum chemistry with [Open]Molcas Aquilante, Francesco ^LU ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ^LU ; Delcey, Mickaël ^LU and Fdez Galván, Ignacio , et al. (2020) In The Journal of chemical physics 152(21).

Contribution to journal › Article

Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations Stenberg, Samuel ^LU ; Stenqvist, Björn ^LU ; Woodward, Cliff and Forsman, Jan ^LU (2020) In Physical chemistry chemical physics : PCCP 22(24). p.13659-13665

Contribution to journal › Article

Glutenin and gliadin, a piece in the puzzle of their structural properties in the cell described through monte carlo simulations Markgren, Joel ^LU ; Hedenqvist, Mikael ; Rasheed, Faiza ; Skepö, Marie ^LU and Johansson, Eva (2020) In Biomolecules 10(8).

Contribution to journal › Article

Determining R_g of IDPs from SAXS Data Rieloff, Ellen ^LU and Skepö, Marie ^LU (2020) In Methods in molecular biology (Clifton, N.J.) 2141. p.271-283

Contribution to journal › Article

Nanoplatelet interactions in the presence of multivalent ions : The effect of overcharging and stability Jansson, Maria ^LU ; Belić, Domagoj ^LU ; Forsman, Jan ^LU and Skepö, Marie ^LU (2020) In Journal of Colloid and Interface Science 579. p.573-581

Contribution to journal › Article

Adsorption of Fibrinogen on Silica Surfaces-The Effect of Attached Nanoparticles Hyltegren, Kristin ^LU ; Hulander, Mats ; Andersson, Martin and Skepö, Marie ^LU (2020) In Biomolecules 10(3).

Contribution to journal › Article

Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy Tatsuno, Hideyuki ^LU ; Kjær, Kasper S. ^LU ; Kunnus, Kristjan ; Harlang, Tobias C.B. ^LU ; Timm, Cornelia ; Guo, Meiyuan ; Chàbera, Pavel ^LU ; Fredin, Lisa A. ^LU ; Hartsock, Robert W. and Reinhard, Marco E. , et al. (2020) In Angewandte Chemie - International Edition 59(1). p.364-372

Contribution to journal › Article

Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase Brânzanic, Adrian M.V. ; Ryde, Ulf ^LU

and Silaghi-Dumitrescu, Radu (2020) In Journal of Inorganic Biochemistry 203.

Contribution to journal › Article

Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy Sankari, Anna ^LU ; Stråhlman, Christian ^LU ; Sankari, Rami ^LU ; Partanen, Leena ; Laksman, Joakim ^LU ; Kettunen, J. Antti ; Galván, Ignacio Fdez ; Lindh, Roland ^LU ; Malmqvist, Per Åke ^LU and Sorensen, Stacey L. ^LU (2020) In Journal of Chemical Physics 152(7).

Contribution to journal › Article

Accuracy and precision of statistical descriptors obtained from multidimensional diffusion signal inversion algorithms Reymbaut, Alexis ^LU ; Mezzani, Paolo ; de Almeida Martins, João P. ^LU and Topgaard, Daniel ^LU (2020) In NMR in Biomedicine 33(12).

Contribution to journal › Article

Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies Rieloff, Ellen ^LU and Skepö, Marie ^LU (2020) In Journal of Chemical Theory and Computation 16(3). p.1924-1935

Contribution to journal › Article

Integrating All-Atom and Coarse-Grained Simulations - Toward Understanding of IDPs at Surfaces Hyltegren, Kristin ^LU ; Polimeni, Marco ^LU ; Skepö, Marie ^LU and Lund, Mikael ^LU

(2020) In Journal of Chemical Theory and Computation 16(3). p.1843-1853

Contribution to journal › Article

Coarse-Grained Modelling of Protein Adsorption Hyltegren, Kristin ^LU (2020)

Thesis › Doctoral thesis (compilation)

An Exact Ewald Summation Method in Theory and Practice Stenberg, S. ^LU and Stenqvist, B. ^LU (2020) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 124(19). p.3943-3946

Contribution to journal › Article

Spontaneous Formation of Cushioned Model Membranes Promoted by an Intrinsically Disordered Protein Gerelli, Yuri ; Eriksson Skog, Amanda ^LU ; Jephthah, Stephanie ^LU ; Welbourn, Rebecca J.L. ; Klechikov, Alexey and Skepö, Marie ^LU (2020) In Langmuir 36(15). p.3997-4004

Contribution to journal › Article

Physicochemical characterisation of KEIF€-the intrinsically disordered N-terminal region of magnesium transporter A Jephthah, Stéphanie ^LU ; Månsson, Linda K. ^LU ; Belić, Domagoj ^LU ; Morth, Jens Preben and Skepö, Marie ^LU (2020) In Biomolecules 10(4).

Contribution to journal › Article

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering Kunnus, Kristjan ; Vacher, Morgane ; Harlang, Tobias C.B. ^LU ; Kjær, Kasper S. ^LU ; Haldrup, Kristoffer ; Biasin, Elisa ; van Driel, Tim B. ; Pápai, Mátyás ; Chabera, Pavel ^LU and Liu, Yizhu ^LU , et al. (2020) In Nature Communications 11.

Contribution to journal › Article

Non-monotonic phase behaviour of a mixture containing non-adsorbing particles and polymerising rod-like molecules Thiyam, Priyadarshini ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2020) In Journal of Colloid and Interface Science 568. p.25-35

Contribution to journal › Article

Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes Larsson, Ernst D. ^LU ; Dong, Geng ^LU ; Veryazov, Valera ^LU

; Ryde, Ulf ^LU

and Hedegård, Erik D. ^LU (2020) In Dalton Transactions 49(5). p.1501-1512

Contribution to journal › Article

The ANO-R Basis Set Zobel, J. Patrick ^LU ; Widmark, Per Olof ^LU and Veryazov, Valera ^LU

(2020) In Journal of Chemical Theory and Computation 16(1). p.278-294

Contribution to journal › Article

N₂H₂ binding to the nitrogenase FeMo cluster studied by QM/MM methods Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Journal of Biological Inorganic Chemistry 25(3). p.521-540

Contribution to journal › Article

Unifying viscous and inertial regimes of discontinuous shear thickening suspensions Dong, Junhao ^LU and Trulsson, Martin ^LU

(2020) In Journal of Rheology 64(2). p.255-266

Contribution to journal › Article

Computational Studies of Nitrogenase Cao, Lili ^LU (2020)

Thesis › Doctoral thesis (compilation)

Photophysics and photochemistry of iron carbene complexes for solar energy conversion and photocatalysis Lindh, Linnea ^LU

; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Uhlig, Jens ^LU ; Wärnmark, Kenneth ^LU ; Yartsev, Arkady ^LU

; Sundström, Villy ^LU and Persson, Petter ^LU (2020) In Catalysts 10(3).

Contribution to journal › Scientific review

FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins Justin, Bergmann ^LU ; Davidson, Max ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU

and Jayatilaka, Dylan (2020) In IUCrJ 7(2). p.158-165

Contribution to journal › Article

Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film Temperton, Robert H. ; Rosemann, Nils W. ^LU ; Guo, Meiyuan ; Johansson, Niclas ^LU ; Fredin, Lisa A. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Handrup, Karsten ^LU ; Uhlig, Jens ^LU and Schnadt, Joachim ^LU

, et al. (2020) In Journal of Physical Chemistry A 124(8). p.1603-1609

Contribution to journal › Article

Tracing the Full Bimolecular Photocycle of Iron(III)-Carbene Light Harvesters in Electron-Donating Solvents Rosemann, Nils W. ^LU ; Chábera, Pavel ^LU ; Prakash, Om ^LU ; Kaufhold, Simon ^LU

; Wärnmark, Kenneth ^LU ; Yartsev, Arkady ^LU

and Persson, Petter ^LU (2020) In Journal of the American Chemical Society 142(19). p.8565-8569

Contribution to journal › Article

Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase Cao, Lili ^LU and Ryde, Ulf ^LU

(2020) In Acta Crystallographica Section D: Structural Biology 76. p.1145-1156

Contribution to journal › Article

Automated orientation of water molecules in neutron crystallographic structures of proteins Eriksson, Axl ; Caldararu, Octav ^LU ; Ryde, Ulf ^LU

and Oksanen, Esko ^LU (2020) In Acta Crystallographica Section D: Structural Biology 76. p.1025-1032

Contribution to journal › Article

Structural biology of calcium phosphate nanoclusters sequestered by phosphoproteins Lenton, Samuel ^LU ; Wang, Qian ; Nylander, Tommy ^LU ; Teixeira, Susana and Holt, Carl (2020) In Crystals 10(9).

Contribution to journal › Scientific review

Transition from steady shear to oscillatory shear rheology of dense suspensions Dong, Junhao ^LU and Trulsson, Martin ^LU

(2020) In Physical Review E 102(5).

Contribution to journal › Article

A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides Vo, Phuong ; Forsman, Jan ^LU and Woodward, Clifford E. (2020) In Journal of Chemical Physics 153(17).

Contribution to journal › Article

Anomalous Salt Dependence Reveals an Interplay of Attractive and Repulsive Electrostatic Interactions in α-synuclein Fibril Formation Gaspar, Ricardo ^LU ; Lund, Mikael ^LU

; Sparr, Emma ^LU and Linse, Sara ^LU (2020) In Quarterly Reviews in Biophysics Discovery 1.

Contribution to journal › Article

HERFD-XANES probes of electronic structures of iron^II/IIIcarbene complexes Guo, Meiyuan ^LU ; Prakash, Om ^LU ; Fan, Hao ^LU ; de Groot, Lisa H.M. ^LU ; Hlynsson, Valtýr Freyr ^LU ; Kaufhold, Simon ^LU

; Gordivska, Olga ^LU ; Velásquez, Nicolás ^LU ; Chabera, Pavel ^LU and Glatzel, Pieter , et al. (2020) In Physical Chemistry Chemical Physics 22(16). p.9067-9073

Contribution to journal › Article

The extracellular juncture domains in the intimin passenger adopt a constitutively extended conformation inducing restraints to its sphere of action Weikum, Julia ; Kulakova, Alina ; Tesei, Giulio ^LU ; Yoshimoto, Shogo ; Jægerum, Line Vejby ; Schütz, Monika ; Hori, Katsutoshi ; Skepö, Marie ^LU ; Harris, Pernille and Leo, Jack C. , et al. (2020) In Scientific Reports 10(1).

Contribution to journal › Article

Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2020) In Physical Chemistry Chemical Physics 22(46). p.27013-27023

Contribution to journal › Article

The DIRAC code for relativistic molecular calculations Saue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim and Fasshauer, Elke , et al. (2020) In The Journal of chemical physics 152(20). p.204104-204104

Contribution to journal › Article

A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU

and Greco, Claudio ^LU (2019) In Journal of Catalysis p.201-205

Contribution to journal › Article

Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding Verteramo, Maria Luisa ^LU ; Stenström, Olof ^LU ; Ignjatović, Majda Misini ^LU ; Caldararu, Octav ^LU ; Olsson, Martin A. ^LU ; Manzoni, Francesco ^LU ; Leffler, Hakon ^LU ; Oksanen, Esko ^LU ; Logan, Derek T. ^LU

and Nilsson, Ulf J. ^LU , et al. (2019) In Journal of the American Chemical Society 141(5). p.2012-2026

Contribution to journal › Article

Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions Nguyen, Huy S. ; Forsman, Jan ^LU and Woodward, Clifford E. (2019) In Journal of Chemical Physics 150(4).

Contribution to journal › Article

Extremely large differences in DFT energies for nitrogenase models Cao, Lili ^LU and Ryde, Ulf ^LU

(2019) In Physical Chemistry Chemical Physics 21(5). p.2480-2488

Contribution to journal › Article

Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects Kumar, Rohit ^LU ; Peterson, Kristoffer ^LU ; Misini Ignjatović, Majda ^LU ; Leffler, Hakon ^LU ; Ryde, Ulf ^LU

; Nilsson, Ulf J. ^LU and Logan, Derek T. ^LU

(2019) In Organic and Biomolecular Chemistry 17(5). p.1081-1089

Contribution to journal › Article

Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins Rieloff, Ellen ^LU ; Tully, Mark D. and Skepö, Marie ^LU (2019) In Journal of Molecular Biology 431(3). p.511-523

Contribution to journal › Article

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase Caldararu, Octav ^LU ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU

and Hedegård, Erik D. ^LU (2019) In Chemical Science 10(2). p.576-586

Contribution to journal › Article

Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime Kjær, Kasper Skov ^LU ; Kaul, Nidhi ; Prakash, Om ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Honarfar, Alireza ; Gordivska, Olga ^LU ; Fredin, Lisa A. ^LU ; Bergquist, Karl-Erik ^LU and Häggström, Lennart , et al. (2019) In Science 363(6424). p.249-253

Contribution to journal › Article

Evaluation of the Tactoid Formation in Clay Systems Jansson, Maria ^LU (2019)

Thesis › Licentiate thesis

Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces Fiedler, Johannes ; Parsons, Drew F. ; Burger, Friedrich Anton ; Thiyam, Priyadarshini ^LU ; Walter, Michael ; Brevik, I. ; Persson, Clas ; Buhmann, Stefan Yoshi and Boström, Mathias (2019) In Physical chemistry chemical physics : PCCP 21(38). p.21296-21304

Contribution to journal › Article

Intermolecular interactions play a role in the distribution and transport of charged contrast agents in a cartilage model Algotsson, Jenny ^LU ; Jönsson, Peter ^LU ; Forsman, Jan ^LU ; Topgaard, Daniel ^LU and Söderman, Olle ^LU (2019) In PLoS ONE 14(10).

Contribution to journal › Article

Bridging the gap between computational chemistry and macromolecular crystallography Caldararu, Octav ^LU (2019)

Thesis › Doctoral thesis (compilation)

OpenMolcas : From Source Code to Insight Fdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ^LU ; Autschbach, Jochen ; Bao, Jie J. ; Bokarev, Sergey I. ; Bogdanov, Nikolay A. and Carlson, Rebecca K. , et al. (2019) In Journal of Chemical Theory and Computation 15(11). p.5925-5964

Contribution to journal › Scientific review

Intercalation of cationic peptides within Laponite layered clay minerals in aqueous suspensions : The effect of stoichiometry and charge distance matching Jansson, Maria ^LU ; Lenton, Samuel ^LU ; Plivelic, Tomás S. ^LU and Skepö, Marie ^LU (2019) In Journal of Colloid and Interface Science 557. p.767-776

Contribution to journal › Article

Two aspects of simulating disorder Jephthah, Stephanie ^LU (2019)

Thesis › Licentiate thesis

Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement Cao, Lili ^LU ; Börner, Melanie C. ; Bergmann, Justin ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU

(2019) In Inorganic Chemistry 58(15). p.9672-9690

Contribution to journal › Article

Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor Schapiro, Igor ; Gueye, Moussa ; Paolino, Marco ; Fusi, Stefania ; Marchand, Gabriel ; Haacke, Stefan ; Martin, M. Elena ; Huntress, Mark ; Vysotskiy, Victor P. ^LU and Veryazov, Valera ^LU

, et al. (2019) In Photochemical and Photobiological Sciences 18(9). p.2259-2269

Contribution to journal › Article

Are crystallographic : B-factors suitable for calculating protein conformational entropy? Caldararu, Octav ^LU ; Kumar, Rohit ^LU ; Oksanen, Esko ^LU ; Logan, Derek T. ^LU

and Ryde, Ulf ^LU

(2019) In Physical Chemistry Chemical Physics 21(33). p.18149-18160

Contribution to journal › Article

Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy Kjær, Kasper S. ^LU ; Van Driel, Tim B. ; Harlang, Tobias C.B. ^LU ; Kunnus, Kristjan ; Biasin, Elisa ; Ledbetter, Kathryn ; Hartsock, Robert W. ; Reinhard, Marco E. ; Koroidov, Sergey and Li, Lin , et al. (2019) In Chemical Science 10(22). p.5749-5760

Contribution to journal › Article

Dispersion forces in inhomogeneous planarly layered media : A one-dimensional model for effective polarizabilities Fiedler, Johannes ; Spallek, Fabian ; Thiyam, Priyadarshini ^LU ; Persson, Clas ; Boström, Mathias ; Walter, Michael and Buhmann, Stefan Yoshi (2019) In Physical Review A 99(6).

Contribution to journal › Article

Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes Fredin, Lisa A. ^LU and Persson, Petter ^LU (2019) In Journal of Physical Chemistry A 123(25). p.5293-5299

Contribution to journal › Article

How Will the Emerging Plurality of Lives Change? : How We Conceive of and Relate to Life? Persson, Erik ^LU

; Abbott, Jessica ^LU

; Balkenius, Christian ^LU

; Cabak Rédei, Anna ^LU

; Capova, Klara Anna ^LU ; Dravins, Dainis ^LU

; Dunér, David ^LU

; Gunneflo, Markus ^LU ; Hedlund, Maria ^LU and Johansson, Mats ^LU

, et al. (2019) In Challenges

Contribution to journal › Article

Trapping of Gas Bubbles in Water at a Finite Distance below a Water-Solid Interface Esteso, V. ; Carretero-Palacios, S. ; Thiyam, P. ^LU ; Míguez, H. ; Parsons, D. F. ; Brevik, I. and Boström, M. (2019) In Langmuir 35(12). p.4218-4223

Contribution to journal › Article

Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations Wang, Meiting ; Mei, Ye and Ryde, Ulf ^LU

(2019) In Journal of Chemical Theory and Computation 15(4). p.2659-2671

Contribution to journal › Article

Temperature Dependence of Intrinsically Disordered Proteins in Simulations : What are We Missing? Jephthah, S. ^LU ; Staby, L. ; Kragelund, B. B. and Skepö, M. ^LU (2019) In Journal of Chemical Theory and Computation 15(4). p.2672-2683

Contribution to journal › Article

Theoretical studies of protein-ligand binding Misini Ignjatovic, Majda ^LU (2019)

Thesis › Doctoral thesis (compilation)

QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase Alavi, Fatemeh Sadat ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf ^LU

(2019) In Theoretical Chemistry Accounts 138(5).

Contribution to journal › Article

Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered ProteinS Is Regulated through Zinc-Histidine Interactions Cragnell, Carolina ^LU ; Staby, Lasse ; Lenton, Samuel ^LU ; Kragelund, Birthe B. and Skepö, Marie ^LU (2019) In Biomolecules 9(5).

Contribution to journal › Article

Local Rheology Relation with Variable Yield Stress Ratio across Dry, Wet, Dense, and Dilute Granular Flows Pähtz, Thomas ; Durán, Orencio ; De Klerk, David N. ; Govender, Indresan and Trulsson, Martin ^LU

(2019) In Physical Review Letters 123(4).

Contribution to journal › Article

Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation Hermida-Ramon, Jose M. ^LU ; Öhrn, Anders ^LU and Karlström, Gunnar ^LU (2019) In Journal of Molecular Liquids 292(Oct).

Contribution to journal › Article

Band-selective dynamics in charge-transfer excited iron carbene complexes Chábera, Pavel ^LU ; Fredin, Lisa A. ^LU ; Kjær, Kasper S. ^LU ; Rosemann, Nils W. ^LU ; Lindh, Linnea ^LU

; Prakash, Om ^LU ; Liu, Yizhu ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU and Sundström, Villy ^LU , et al. (2019) In Faraday Discussions 216(2019). p.191-210

Contribution to journal › Article

Modeling the assembly of oppositely charged lock- and key-colloids Stenqvist, Björn ^LU ; Trulsson, Martin ^LU

and Crassous, Jérôme J. ^LU (2019) In Soft Matter 15(26). p.5234-5242

Contribution to journal › Article

Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions Kumar, Rohit ^LU ; Ignjatović, Majda Misini ^LU ; Peterson, Kristoffer ^LU ; Olsson, Martin ^LU ; Leffler, Hakon ^LU ; Ryde, Ulf ^LU

; Nilsson, Ulf J. ^LU and Logan, Derek T. ^LU

(2019) In ChemMedChem 14(16). p.1528-1536

Contribution to journal › Article

Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data Caldararu, Octav ^LU ; Manzoni, Francesco ^LU ; Oksanen, Esko ^LU ; Logan, Derek T. ^LU

and Ryde, Ulf ^LU

(2019) In Acta Crystallographica Section D: Structural Biology 75. p.368-380

Contribution to journal › Article

Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS Rieloff, Ellen ^LU (2019)

Thesis › Licentiate thesis

Molecular insight into carboxylic acid-alkali metal cations interactions : Reversed affinities and ion-pair formation revealed by non-linear optics and simulations Sthoer, Adrien ; Hladílková, Jana ^LU ; Lund, Mikael ^LU

and Tyrode, Eric (2019) In Physical Chemistry Chemical Physics 21(21). p.11329-11344

Contribution to journal › Article

Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids Vo, Phuong ; Lu, Hongduo ^LU ; Ma, Ke ; Forsman, Jan ^LU and Woodward, Clifford E. (2019) In Journal of Chemical Theory and Computation 15(12). p.6944-6957

Contribution to journal › Article

Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Greco, Claudio ^LU and Ryde, Ulf ^LU

(2019) In Inorganics 7(11).

Contribution to journal › Article

Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions against SAXS Fagerberg, Eric ^LU ; Lenton, Samuel ^LU and Skepö, Marie ^LU (2019) In Journal of Chemical Theory and Computation 15(12). p.6968-6983

Contribution to journal › Article

Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale Zobel, J. Patrick ^LU and González, Leticia (2019) In ChemPhotoChem 3(9). p.833-845

Contribution to journal › Article

QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I Jafari, Sonia ; Ryde, Ulf ^LU

and Irani, Mehdi (2019) In Results in Chemistry 1.

Contribution to journal › Article

Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands Fredin, Lisa ^LU ; Hedberg Wallenstein, Joachim ; Sundin, Elin ; Jarenmark, Martin ^LU ; Barbosa de Mattos, Deise F. ; Persson, Petter ^LU and Abrahamsson, Maria (2019) In Inorganic Chemistry 58(24). p.16354-16363

Contribution to journal › Article

Why does sulfite reductase employ siroheme? Brânzanic, Adrian M.V. ; Ryde, Ulf ^LU

and Silaghi-Dumitrescu, Radu (2019) In Chemical Communications 55(93). p.14047-14049

Contribution to journal › Article

Effect of excess charge carriers and fluid medium on the magnitude and sign of the Casimir-Lifshitz torque Thiyam, P. ^LU ; Parashar, Prachi ; Shajesh, K. V. ; Malyi, O. I. ; Boström, M. ; Milton, K. A. ; Brevik, I. ; Forsman, J. ^LU and Persson, C. (2019) In Physical Review B 100(20).

Contribution to journal › Article

On short-ranged pair-potentials for long-range electrostatics Stenqvist, Björn ^LU and Lund, Mikael ^LU

(2019) In Physical Chemistry Chemical Physics 21(44). p.24787-24792

Contribution to journal › Article

Pyridine-cyanoanthracene bonded exciplex Bolaño, Iria ^LU ; Naderi, Fereshteh and Veryazov, Valera ^LU

(2019) International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019 In AIP Conference Proceedings 2186.

Chapter in Book/Report/Conference proceeding › Paper in conference proceeding

Polyelectrolyte-nanoplatelet complexation : Is it possible to predict the state diagram? Jansson, Maria ^LU and Skepö, Marie ^LU (2019) In International Journal of Molecular Sciences 20(24).

Contribution to journal › Article

Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations Kjellgren, Erik Rosendahl ; Hedegård, Erik Donovan ^LU and Jensen, Hans Jørgen Aagaard (2019) In Journal of Chemical Physics 151(12).

Contribution to journal › Article

Multiconfigurational short-range density-functional theory for open-shell systems Hedegård, Erik Donovan ^LU ; Toulouse, Julien and Jensen, Hans Jørgen Aagaard (2018) In Journal of Chemical Physics 148(21).

Contribution to journal › Article

Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations Wang, Meiting ; Mei, Ye and Ryde, Ulf ^LU

(2018) In Journal of Chemical Theory and Computation 14. p.6613-6613

Contribution to journal › Article

Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge Cao, Lili ^LU and Ryde, Ulf ^LU

(2018) In International Journal of Quantum Chemistry 118. p.1-1

Contribution to journal › Article

Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations Ryde, Ulf ^LU

; Olsson, Martin ^LU and Steinmann, Casper (2018) In Journal of Chemical Theory and Computation 14. p.3228-3228

Contribution to journal › Article