Publications | Lund University Publications

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

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

Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins Svensson, Oskar ^LU ; Bakker, Michael J. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Information and Modeling 64(15). p.6105-6114

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 (2024) In Journal of Chemical Theory and Computation 20(3). p.1423-1433

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Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length Skog, Amanda E. ^LU ; Paracini, Nicolò ; Gerelli, Yuri and Skepö, Marie ^LU (2024) In Molecular Pharmaceutics 21(8). p.4082-4097

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Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications Bakker, Michael J. ^LU ; Svensson, Oskar ^LU ; So̷rensen, Henrik V. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Theory and Computation 20(14). p.5842-5853

Contribution to journal › Article

An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes Forsman, Jan ^LU ; Ribar, David ^LU

and Woodward, Clifford E. (2024) In Physical Chemistry Chemical Physics 26(29). p.19921-19933

Contribution to journal › Article

Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes Ribar, David ^LU

; Woodward, Clifford E. ; Nordholm, Sture and Forsman, Jan ^LU (2024) In The Journal of Physical Chemistry Letters 15(32). p.8326-8333

Contribution to journal › Article

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study Jansson, Maria ^LU ; Thuresson, Axel ^LU ; Plivelic, Tomás S. ^LU ; Forsman, Jan ^LU and Skepö, Marie ^LU (2018) In Journal of Colloid and Interface Science 513. p.575-584

Contribution to journal › Article

Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations Ullner, Magnus ^LU ; Qamhieh, Khawla and Cabane, Bernard ^LU (2018) In Soft Matter 14(28). p.5832-5846

Contribution to journal › Article

Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions Cragnell, Carolina ^LU ; Rieloff, Ellen ^LU and Skepö, Marie ^LU (2018) In Journal of Molecular Biology 430(16). p.2478-2492

Contribution to journal › Article

Multiscale study of crystal and electronic structure of Al defects in concrete Abrikosov, Alexei I. ^LU ; Kovačević, Goran and Veryazov, Valera ^LU

(2018) International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018 2040.

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

On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations Henriques, João ^LU ; Arleth, Lise ; Lindorff-Larsen, Kresten and Skepö, Marie ^LU (2018) In Journal of Molecular Biology 430(16). p.2521-2539

Contribution to journal › Article

An overview of the transport of liquid molecules through structured polymer films, barriers and composites – Experiments correlated to structure-based simulations Gårdebjer, Sofie ^LU ; Larsson, Mikael ; Gebäck, Tobias ; Skepö, Marie ^LU and Larsson, Anette (2018) In Advances in Colloid and Interface Science 256. p.48-64

Contribution to journal › Article

New compact density matrix averaged ANO basis sets for relativistic calculations Widmark, Per Olof ^LU ; Zobel, J. Patrick ^LU ; Vysotskiy, Victor P. ^LU ; Tsuchiya, Takashi ^LU and Veryazov, Valera ^LU

(2018) In Journal of Chemical Physics 149(19).

Contribution to journal › Article

Many-body depletion forces of colloids in a polydisperse polymer dispersant in the long-chain limit Nguyen, Huy S. ; Forsman, Jan ^LU and Woodward, Clifford E. (2018) In Soft Matter 14(33).

Contribution to journal › Article

Ionic liquid interface at an electrode : Simulations of electrochemical properties using an asymmetric restricted primitive model Lu, Hongduo ^LU ; Nordholm, Sture ; Woodward, Clifford E. and Forsman, Jan ^LU (2018) In Journal of Physics: Condensed Matter 30(7).

Contribution to journal › Article

A classical density functional theory for the asymmetric restricted primitive model of ionic liquids Lu, Hongduo ^LU ; Nordholm, Sture ; Woodward, Clifford E. and Forsman, Jan ^LU (2018) In Journal of Chemical Physics 148(19).

Contribution to journal › Article

Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces Nordholm, Sture ; Forsman, Jan ^LU ; Woodward, Clifford ; Freasier, Ben and Abbas, Zareen (2018)

Book/Report › Book

Replicate or alternate? Isotropic boundary conditions and implications for Ewald summation Stenqvist, B. ^LU and Lund, M. ^LU

(2018) In EPL 123(1).

Contribution to journal › Article

Coarse-grained model of titrating peptides interacting with lipid bilayers Tesei, Giulio ^LU ; Vazdar, Mario and Lund, Mikael ^LU

(2018) In The Journal of chemical physics 149(24).

Contribution to journal › Article