Publications | Lund University Publications

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

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).

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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

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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

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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

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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

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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).

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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

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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

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

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

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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

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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

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

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

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

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 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

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

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

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

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

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

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

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

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

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

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

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

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

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

Specific Cation Effects on SCN^– in Bulk Solution and at the Air−Water Interface Tesei, Giulio ^LU ; Aspelin, Vidar ^LU and Lund, Mikael ^LU

(2018) In The Journal of Physical Chemistry Part B 122(19). p.5094-5105

Contribution to journal › Article

Nonclassical Hydrophobic Effect in Micellization : Molecular Arrangement of Non-Amphiphilic Structures Uchman, Mariusz ; Abrikosov, Alexei I. ^LU ; Lepšík, Martin ; Lund, Mikael ^LU

and Matějíček, Pavel (2018) In Advanced Theory and Simulations 1(1).

Contribution to journal › Article

Hydrodynamic trapping measures the interaction between membrane-associated molecules Junghans, Victoria ^LU ; Hladilkova, Jana ^LU ; Santos, Ana Mafalda ; Lund, Mikael ^LU

; Davis, Simon J. and Jönsson, Peter ^LU (2018) In Scientific Reports 8(1).

Contribution to journal › Article

Aggregate Size Dependence of Amyloid Adsorption onto Charged Interfaces Tesei, Giulio ^LU ; Hellstrand, Erik ^LU ; Sanagavarapu, Kalyani ^LU ; Linse, Sara ^LU ; Sparr, Emma ^LU ; Vácha, Robert and Lund, Mikael ^LU

(2018) In Langmuir 34(4). p.1266-1273

Contribution to journal › Article

Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides Vazdar, Mario ; Heyda, Jan ; Mason, Philip E. ; Tesei, Giulio ^LU ; Allolio, Christoph ; Lund, Mikael ^LU

and Jungwirth, Pavel (2018) In Accounts of Chemical Research 51(6). p.1455-1464

Contribution to journal › Article

Total Description of Intrinsic Amphiphile Aggregation : Calorimetry Study and Molecular Probing Fernandez-Alvarez, Roberto ; Medoš, Žiga ; Tošner, Zdeněk ; Zhigunov, Alexander ; Uchman, Mariusz ; Hervø-Hansen, Stefan ^LU ; Lund, Mikael ^LU

; Bešter-Rogač, Marija and Matějíček, Pavel (2018) In Langmuir 34(47). p.14448-14457

Contribution to journal › Article

Micropatterned Carbon-on-Quartz Electrode Chips for Photocurrent Generation from Thylakoid Membranes Bunea, Ada-Ioana ; Heiskanen, Arto ; Pankratova, Galina ^LU ; Tesei, Giulio ^LU ; Lund, Mikael ^LU

; Åkerlund, Hans-Erik ^LU ; Leech, Dónal ; Larsen, Niels Bent ; Keller, Stephan Sylvest and Gorton, Lo ^LU , et al. (2018) In ACS Applied Energy Materials 1(7). p.3313-3322

Contribution to journal › Article

Anomalous Protein-Protein Interactions in Multivalent Salt Solution Pasquier, Coralie ^LU ; Vazdar, Mario ; Forsman, Jan ^LU ; Jungwirth, Pavel and Lund, Mikael ^LU

(2017) In Journal of Physical Chemistry B 121(14). p.3000-3006

Contribution to journal › Article

Self-association of a highly charged arginine-rich cell-penetrating peptide Tesei, Giulio ^LU ; Vazdar, Mario ; Jensen, Malene Ringkjøbing ; Cragnell, Carolina ^LU ; Mason, Phil E ; Heyda, Jan ; Skepö, Marie ^LU ; Jungwirth, Pavel and Lund, Mikael ^LU

(2017) In Proceedings of the National Academy of Sciences of the United States of America 114(43). p.11428-11433

Contribution to journal › Article

Automatic procedure for generating symmetry adapted wavefunctions Johansson, Marcus and Veryazov, Valera ^LU

(2017) In Journal of Cheminformatics 9(1).

Contribution to journal › Article

Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens Naderi, Fereshteh and Veryazov, Valera ^LU

(2017) In Journal of Chemistry and Chemical Engineering 11. p.30-30

Contribution to journal › Article

In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study Weser, Oskar and Veryazov, Valera ^LU

(2017) In Frontiers in Chemistry 5(DEC).

Contribution to journal › Article

The electronic structure of negatively charged fullerenes : From monomers to dimers Naderi, Fereshteh and Veryazov, Valera ^LU

(2017) International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 1906.

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

Adsorption of polyelectrolyte-like proteins to silica surfaces and the impact of pH on the response to ionic strength. A Monte Carlo simulation and ellipsometry study Hyltegren, Kristin ^LU and Skepö, Marie ^LU (2017) In Journal of Colloid and Interface Science 494. p.266-273

Contribution to journal › Article

A PLS model for predicting rejection of trace organic compounds by nanofiltration using treated wastewater as feed Flyborg, Lena ^LU ; Björlenius, Berndt ; Ullner, Magnus ^LU and Persson, Kenneth M ^LU (2017) In Separation and Purification Technology 174. p.212-221

Contribution to journal › Article

Surface forces in electrolytes containing polyions and oppositely charged surfaces Forsman, Jan ^LU (2017) In Current Opinion in Colloid and Interface Science 27. p.57-62

Contribution to journal › Scientific review

Temperature Response of Charged Colloidal Particles by Mixing Counterions Utilizing Ca²⁺/Na⁺ Montmorillonite as Model System Thuresson, Axel ^LU ; Jansson, Maria ^LU ; Plivelic, Tomás S. ^LU and Skepö, Marie ^LU (2017) In Journal of Physical Chemistry C 121(14). p.7951-7958

Contribution to journal › Article

Flocculated Laponite-PEG/PEO Dispersions with Multivalent Salt : A SAXS, Cryo-TEM, and Computer Simulation Study Thuresson, Axel ^LU ; Segad, M. ^LU ; Plivelic, Tomás S. ^LU and Skepö, Marie ^LU (2017) In Journal of Physical Chemistry C 121(13). p.7387-7396

Contribution to journal › Article

Structural Characterization of Histatin 5-Spermidine Conjugates : A Combined Experimental and Theoretical Study Jephthah, Stephanie ^LU ; Henriques, Joao ^LU ; Cragnell, Carolina ^LU ; Puri, Sumant ; Edgerton, Mira and Skepö, Marie ^LU (2017) In Journal of Chemical Information and Modeling 57(6). p.1330-1341

Contribution to journal › Article

Bovine β-casein has a polydisperse distribution of equilibrium micelles Cragnell, C. ^LU ; Choi, J. ; Segad, M. ^LU ; Lee, S. ; Nilsson, L. ^LU and Skepö, M. ^LU (2017) In Food Hydrocolloids 70. p.65-68

Contribution to journal › Article

A classical density functional study of clustering in ionic liquids at electrified interfaces Ma, Ke ; Forsman, Jan ^LU and Woodward, Clifford E. (2017) In Journal of Physical Chemistry C 121(3). p.1742-1751

Contribution to journal › Article

Theoretical study of the effect of π+-π+ association in imidazolium ionic liquids at charged interfaces Ma, Ke ; Forsman, Jan ^LU and Woodward, Clifford E. (2017) In Physical Review E 96(6).

Contribution to journal › Article

Molecular Simulations of Melittin-Induced Membrane Pores Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E. (2017) In Journal of Physical Chemistry B 121(44). p.10209-10214

Contribution to journal › Article

Structural Characterization of Bubbles Formed in DNA Melting : A Monte Carlo Simulation Study Rieloff, Ellen ^LU ; Nunes, Sandra C C ; Pais, Alberto A. C. C. and Skepö, Marie ^LU (2017) In ACS Omega 2(5). p.1915-1921

Contribution to journal › Article

Molecular Dynamic Simulations of Ionic Liquid's Structural Variations from Three to One Layers inside a Series of Slit and Cylindrical Nanopores Ma, Ke ; Wang, Xuewei ; Forsman, Jan ^LU and Woodward, Clifford E. (2017) In Journal of Physical Chemistry C 121(25). p.13539-13548

Contribution to journal › Article

Steering patchy particles using multivalent electrolytes Abrikossov, Alexei ^LU ; Stenqvist, Björn ^LU and Lund, Mikael ^LU

(2017) In Soft Matter 13(26). p.4591-4597

Contribution to journal › Article

Assembling oppositely charged lock and key responsive colloids: A mesoscale analog of adaptive chemistry Mihut, Adriana M. ^LU ; Stenqvist, Björn ^LU ; Lund, Mikael ^LU

; Schurtenberger, Peter ^LU

and Crassous, Jerome ^LU (2017) In Science Advances 3(9). p.1700321-1700321

Contribution to journal › Article

On the dissolution of cellulose in tetrabutylammonium acetate/dimethyl sulfoxide : a frustrated solvent Idström, Alexander ; Gentile, Luigi ^LU ; Gubitosi, Marta ^LU ; Olsson, Carina ; Stenqvist, Björn ^LU ; Lund, Mikael ^LU

; Bergquist, Karl Erik ^LU ; Olsson, Ulf ^LU ; Köhnke, Tobias and Bialik, Erik ^LU (2017) In Cellulose 24(9). p.3645-3657

Contribution to journal › Article

A simple and versatile implicit solvent model for polyethylene glycol in aqueous solution at room temperature Xie, Fei ^LU ; Turesson, Martin ^LU ; Jansson, Maria ; Skepö, Marie ^LU and Forsman, Jan ^LU (2016) In Polymer 84. p.132-137

Contribution to journal › Article

Adsorption of the intrinsically disordered saliva protein histatin 5 to silica surfaces. A Monte Carlo simulation and ellipsometry study. Hyltegren, Kristin ^LU ; Nylander, Tommy ^LU ; Lund, Mikael ^LU

and Skepö, Marie ^LU (2016) In Journal of Colloid and Interface Science 467. p.280-290

Contribution to journal › Article

Molecular Dynamics Simulations of Intrinsically Disordered Proteins: On the Accuracy of the TIP4P‐D Water Model and the Representativeness of Protein Disorder Models Henriques, Joao ^LU and Skepö, Marie ^LU (2016) In Journal of Chemical Theory and Computation 12(7). p.3407-3415

Contribution to journal › Article

In silico physicochemical characterization and comparison of two intrinsically disordered phosphoproteins : β-casein and acidic PRP-1 Henriques, J. ^LU ; Jephthah, S. and Skepö, M. ^LU (2016) In Food Hydrocolloids 56. p.360-371

Contribution to journal › Article

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory Vancoillie, Steven ^LU ; Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU

(2016) In Journal of Chemical Theory and Computation 12(4). p.1647-1655

Contribution to journal › Article

Revised atomistic models of the crystal structure of C-S-H with high C/S ratio Kovačević, Goran ; Nicoleau, Luc ; Nonat, André and Veryazov, Valera ^LU

(2016) In Zeitschrift fur Physikalische Chemie 230(9). p.1411-1424

Contribution to journal › Article

Coarse-grained modelling of the intrinsically disordered protein Histatin 5 in solution. Monte Carlo simulations in combination with SAXS. Cragnell, Carolina ^LU ; Durand, Dominique ; Cabane, Bernard and Skepö, Marie ^LU (2016) In Proteins

Contribution to journal › Article

Flocculated Laponite-PEG/PEO dispersions with monovalent salt, a SAXS and simulation study. Thuresson, Axel ^LU ; Segad, Mo ; Turesson, Martin ^LU and Skepö, Marie ^LU (2016) In Journal of Colloid and Interface Science 466. p.330-342

Contribution to journal › Article

Classical Density Functional Theory of Polymer Fluids. Forsman, Jan ^LU and Woodward, Clifford (2016) 1.

Chapter in Book/Report/Conference proceeding › Book chapter

The persistence length of adsorbed dendronized polymers Grebikova, Lucie ; Kozhuharov, Svilen ; Maroni, Plinio ; Mikhaylov, Andrey ; Dietler, Giovanni ; Schlüter, A Dieter ; Ullner, Magnus ^LU and Borkovec, Michal (2016) In Nanoscale 8(27). p.506-13498

Contribution to journal › Article

Multiconfigurational Quantum Chemistry Roos, Björn O. ^LU ; Lindh, Roland ^LU ; Malmqvist, Perske ^LU ; Veryazov, Valera ^LU

and Widmark, Per Olof ^LU (2016)

Book/Report › Book

Non-monotonic temperature response of polymer mediated interactions Xie, Fei ^LU ; Woodward, Clifford E and Forsman, Jan ^LU (2016) In Soft Matter 12. p.658-663

Contribution to journal › Article

Density functional theory of equilibrium random copolymers : Application to surface adsorption of aggregating peptides Wang, Haiqiang ; Forsman, Jan ^LU and Woodward, Clifford E. (2016) In Journal of Physics: Condensed Matter 28(24).

Contribution to journal › Article

Theoretical Predictions of Temperature-Induced Gelation in Aqueous Dispersions Containing PEO-Grafted Particles Xie, Fei ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2016) In The Journal of Physical Chemistry Part B 120(16). p.3969-3977

Contribution to journal › Article

Current understanding of the mechanisms by which membrane-active peptides permeate and disrupt model lipid membranes Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E. (2016) In Current Topics in Medicinal Chemistry 16(2). p.170-186

Contribution to journal › Scientific review

Aggregation behavior of aqueous cellulose nanocrystals : the effect of inorganic salts Phan-Xuan, Tuan ; Thuresson, Axel ^LU ; Skepö, Marie ^LU ; Labrador, Ana ^LU

; Bordes, Romain and Matic, Aleksandar (2016) In Cellulose 23(6). p.3653-3663

Contribution to journal › Article

Theoretical and Experimental Investigations of Polyelectrolyte Adsorption Dependence on Molecular Weight Xie, Fei ^LU ; Lu, Hongduo ^LU ; Nylander, Tommy ^LU ; Wågberg, Lars and Forsman, Jan ^LU (2016) In Langmuir 32(23). p.5721-5730

Contribution to journal › Article

Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids Lu, Hongduo ^LU ; Li, Bin ^LU ; Nordholm, Sture ; Woodward, Clifford E. and Forsman, Jan ^LU (2016) In Journal of Chemical Physics 145(23).

Contribution to journal › Article

Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes. Li, Bin ^LU ; Ma, Ke ; Wang, Yong-Lei ; Turesson, Martin ^LU ; Woodward, Clifford E and Forsman, Jan ^LU (2016) In Physical chemistry chemical physics : PCCP 18(11). p.8165-8173

Contribution to journal › Article

Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers Xie, Fei ^LU ; Turesson, Martin ^LU ; Woodward, Clifford E. ; Van Gruijthuijsen, Kitty ; Stradner, Anna ^LU and Forsman, Jan ^LU (2016) In Physical Chemistry Chemical Physics 18(16). p.11422-11434

Contribution to journal › Article

Anisotropic protein-protein interactions due to ion binding. Lund, Mikael ^LU

(2016) In Colloids and Surfaces B: Biointerfaces 137(Online 19 June 2015). p.17-21

Contribution to journal › Article

Lateral Protein-Protein Interactions at Hydrophobic and Charged Surfaces as a Function of pH and Salt Concentration Hladílková, Jana ^LU ; Callisen, Thomas H. and Lund, Mikael ^LU

(2016) In The Journal of Physical Chemistry Part B 120(13). p.3303-3310

Contribution to journal › Article

Concentration-Induced Association in a Protein System Caused by a Highly Directional Patch Attraction Li, Weimin ^LU ; Persson, Björn A. ^LU ; Lund, Mikael ^LU

; Bergenholtz, Johan and Zackrisson, Malin ^LU (2016) In Journal of Physical Chemistry B 120(34). p.8953-8959

Contribution to journal › Article

Strings and stripes formed by a protein system interacting via a single-patch attraction Li, Weimin ^LU ; Morin, Maxim ^LU ; Gustafsson, Emil ; Persson, Björn A. ^LU ; Lund, Mikael ^LU

and Zackrisson Oskolkova, Malin ^LU (2016) In Soft Matter 12(46). p.9330-9333

Contribution to journal › Article

Ionization of Cellobiose in Aqueous Alkali and the Mechanism of Cellulose Dissolution Bialik, Erik ^LU ; Stenqvist, Björn ^LU ; Fang, Yuan ; Östlund, Åsa ; Furó, István ; Lindman, Björn ^LU ; Lund, Mikael ^LU

and Bernin, Diana (2016) In The Journal of Physical Chemistry Letters 7(24). p.5044-5048

Contribution to journal › Article

Water-Mediated Ion Pairing : Occurrence and Relevance Van Der Vegt, Nico F A ; Haldrup, Kristoffer ; Roke, Sylvie ; Zheng, Junrong ; Lund, Mikael ^LU

and Bakker, Huib J. (2016) In Chemical Reviews 116(13). p.7626-7641

Contribution to journal › Scientific review

Osmotic pressures of lysozyme solutions from gas-like to crystal states Pasquier, Coralie ^LU ; Beaufils, Sylvie ; Bouchoux, Antoine ; Rigault, Sophie ; Cabane, Bernard ^LU ; Lund, Mikael ^LU

; Lechevalier, Valérie ; Le Floch-Fouéré, Cécile ; Pasco, Maryvonne and Pabœuf, Gilles , et al. (2016) In Physical Chemistry Chemical Physics 18(41). p.28458-28465

Contribution to journal › Article

Luscus: molecular viewer and editor for MOLCAS. Kovačević, Goran and Veryazov, Valera ^LU

(2015) In Journal of Cheminformatics 7. p.16-16

Contribution to journal › Article

A coarse-grained model for flexible (phospho)proteins: Adsorption and bulk properties Henriques, Joao ^LU and Skepö, Marie ^LU (2015) In Food Hydrocolloids 43. p.473-480

Contribution to journal › Article

The dipeptide conformations of all twenty amino acid types in the context of biosynthesis. Bywater, Robert P and Veryazov, Valera ^LU

(2015) In SpringerPlus 4.

Contribution to journal › Article

Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment Henriques, Joao ^LU ; Cragnell, Carolina ^LU and Skepö, Marie ^LU (2015) In Journal of Chemical Theory and Computation 11(7). p.3420-3431

Contribution to journal › Article

Atomistic modeling of crystal structure of Ca1.67SiHx Kovacevic, Goran ^LU ; Persson, Björn ^LU ; Nicoleau, Luc ; Nonat, Andre and Veryazov, Valera ^LU

(2015) In Cement and Concrete Research 67. p.197-203

Contribution to journal › Article

A Many-Body Hamiltonian for Nanoparticles Immersed in a Polymer Solution Woodward, Clifford E. and Forsman, Jan ^LU (2015) In Langmuir 31(1). p.22-26

Contribution to journal › Article

Equation of state of PEG/PEO in good solvent. Comparison between a one-parameter EOS and experiments Li, Joaquim ^LU ; Turesson, Martin ^LU ; Anderberg Haglund, Caroline ^LU ; Cabane, Bernard and Skepö, Marie ^LU (2015) In Polymer 80. p.205-213

Contribution to journal › Article

Confined polyelectrolytes: The complexity of a simple system. Nunes, Sandra C C ; Skepö, Marie ^LU and Pais, Alberto A C C (2015) In Journal of Computational Chemistry 36(21). p.1579-1586

Contribution to journal › Article

Classical Density Functional Theory of Ionic Solutions Forsman, Jan ^LU ; Woodward, Clifford and Szparaga, Ryan ^LU (2015) p.17-38

Chapter in Book/Report/Conference proceeding › Book chapter

Atomistic Molecular Simulations Suggest a Kinetic Model for Membrane Translocation by Arginine-Rich Peptides Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E. (2015) In The Journal of Physical Chemistry Part B 119(45). p.14413-14420

Contribution to journal › Article

Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach. Ma, Ke ; Forsman, Jan ^LU and Woodward, Clifford E (2015) In Journal of Chemical Physics 142(17).

Contribution to journal › Article

Multistep Molecular Dynamics Simulations Identify the Highly Cooperative Activity of Melittin in Recognizing and Stabilizing Membrane Pores. Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E (2015) In Langmuir 31(34). p.9388-9401

Contribution to journal › Article

Amphipathic Membrane-Active Peptides Recognize and Stabilize Ruptured Membrane Pores: Exploring Cause and Effect with Coarse-Grained Simulations Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E. (2015) In Langmuir 31(2). p.752-761

Contribution to journal › Article

Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E. (2015) In Journal of Chemical Theory and Computation 11(4). p.1775-1791

Contribution to journal › Article

On the stability of aqueous dispersions containing conducting colloidal particles. Szparaga, Ryan ^LU ; Woodward, Clifford E and Forsman, Jan ^LU (2015) In Soft Matter 11(20). p.4011-4021

Contribution to journal › Article

Electrostatic interactions are important for the distribution of Gd(DTPA)(2-) in articular cartilage. Algotsson, Jenny ^LU ; Forsman, Jan ^LU ; Topgaard, Daniel ^LU and Söderman, Olle ^LU (2015) In Magnetic Resonance in Medicine 76(2). p.500-509

Contribution to journal › Article

The mechanism of cellulose solubilization by urea studied by molecular simulation Wernersson, Erik ^LU ; Stenqvist, Björn ^LU and Lund, Mikael ^LU

(2015) In Cellulose 22(2). p.991-1001

Contribution to journal › Article

Cellulose-Water Interactions: Effect of electronic polarizability Stenqvist, Björn ^LU ; Wernersson, Erik ^LU and Lund, Mikael ^LU

(2015) In Nordic Pulp & Paper Research Journal 30(1). p.26-31

Contribution to journal › Article

Dimerization of Terminal Domains in Spiders Silk Proteins Is Controlled by Electrostatic Anisotropy and Modulated by Hydrophobic Patches Kurut, Anil ^LU ; Dicko, Cedric ^LU

and Lund, Mikael ^LU

(2015) In ACS Biomaterials Science & Engineering 1(6). p.363-371

Contribution to journal › Article

Direct summation of dipole-dipole interactions using the Wolf formalism Stenqvist, Björn ^LU ; Trulsson, Martin ; Abrikossov, Alexei ^LU and Lund, Mikael ^LU

(2015) In Journal of Chemical Physics 143(1).

Contribution to journal › Article

Charge-Induced Patchy Attractions between Proteins Li, Weimin ^LU ; Persson, Björn ^LU ; Morin, Maxim ^LU ; Behrens, Manja ^LU ; Lund, Mikael ^LU

and Zackrisson Oskolkova, Malin ^LU (2015) In The Journal of Physical Chemistry Part B 119(2). p.503-508

Contribution to journal › Article

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Aquilante, Francesco ; Autschbach, Jochen ; Carlson, Rebecca K ; Chibotaru, Liviu F ; Delcey, Mickaël G ; De Vico, Luca ; Fdez Galván, Ignacio ; Ferré, Nicolas ; Frutos, Luis Manuel and Gagliardi, Laura , et al. (2015) In Journal of Computational Chemistry

Contribution to journal › Article

Role of histidine for charge regulation of unstructured peptides at interfaces and in bulk. Kurut Sabanoglu, Anil ^LU ; Henriques, Joao ^LU ; Forsman, Jan ^LU ; Skepö, Marie ^LU and Lund, Mikael ^LU

(2014) In Proteins 82(4). p.657-667

Contribution to journal › Article

Effect of arginine-rich cell penetrating peptides on membrane pore formation and life-times: a molecular simulation study Sun, Delin ; Forsman, Jan ^LU ; Lund, Mikael ^LU

and Woodward, Clifford E. (2014) In Physical Chemistry Chemical Physics 16(38). p.20785-20795

Contribution to journal › Article

Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach. Thuresson, Axel ^LU ; Ullner, Magnus ^LU and Turesson, Martin ^LU (2014) In The Journal of Physical Chemistry Part B 118(26). p.7405-7413

Contribution to journal › Article

Effect of patchwise slip on fluid flow Pihl, Maria ; Jönsson, Bengt ^LU and Skepö, Marie ^LU (2014) In Microfluidics and Nanofluidics 17(2). p.341-347

Contribution to journal › Article

Adsorption of beta-casein to hydrophilic silica surfaces. Effect of pH and electrolyte Svensson, Olof ^LU ; Kurut Sabanoglu, Anil ^LU and Skepö, Marie ^LU (2014) In Food Hydrocolloids 36. p.332-338

Contribution to journal › Article

Underlying mechanisms behind adhesion of fermented milk to packaging surfaces Cragnell, Carolina ^LU ; Hansson, Kristina ; Andersson, Thorbjorn ; Jönsson, Bengt ^LU and Skepö, Marie ^LU (2014) In Journal of Food Engineering 130. p.52-59

Contribution to journal › Article

Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions Boström, Jonas ^LU ; Veryazov, Valera ^LU

; Aquilante, Francesco ; Pedersen, Thomas Bondo and Lindh, Roland (2014) In International Journal of Quantum Chemistry 114(5). p.321-327

Contribution to journal › Article

Ionic Liquids and Ionic Liquid + Solvent Mixtures, Studied by Classical Density Functional Theory Szparaga, Ryan ^LU ; Woodward, Clifford and Forsman, Jan ^LU (2014)

Chapter in Book/Report/Conference proceeding › Book chapter

Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditions. Wang, Haiqiang ; Woodward, Clifford E and Forsman, Jan ^LU (2014) In Journal of Chemical Physics 140(19).

Contribution to journal › Article

Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces Ma, Ke ; Woodward, Clifford E. and Forsman, Jan ^LU (2014) In Journal of Physical Chemistry C 118(29). p.15825-15834

Contribution to journal › Article

Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids. Turesson, Martin ^LU ; Szparaga, Ryan ^LU ; Ma, Ke ; Woodward, Clifford E and Forsman, Jan ^LU (2014) In Soft Matter 10(18). p.3229-3237

Contribution to journal › Article

Surface Effects on Aggregation Kinetics of Amyloidogenic Peptides Vacha, Robert ; Linse, Sara ^LU and Lund, Mikael ^LU

(2014) In Journal of the American Chemical Society 136(33). p.11776-11782

Contribution to journal › Article

Weak Self-Interactions of Globular Proteins Studied by Small-Angle X-ray Scattering and Structure-Based Modeling. Kaieda, Shuji ^LU ; Lund, Mikael ^LU

; Plivelic, Tomás ^LU and Halle, Bertil ^LU (2014) In The Journal of Physical Chemistry Part B 118(34). p.10111-10119

Contribution to journal › Article

The preferred conformation of dipeptides in the context of biosynthesis Bywater, Robert P. and Veryazov, Valera ^LU

(2013) In Naturwissenschaften 100(9). p.853-859

Contribution to journal › Article

Monte carlo simulations of parallel charged platelets as an approach to tactoid formation in clay. Thuresson, Axel ^LU ; Ullner, Magnus ^LU ; Åkesson, Torbjörn ^LU ; Labbez, Christophe and Jönsson, Bo ^LU (2013) In Langmuir 29(29). p.9216-9223

Contribution to journal › Article

A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package. Vysotskiy, Victor ^LU ; Boström, Jonas ^LU and Veryazov, Valera ^LU

(2013) In Journal of Computational Chemistry 34(30). p.2657-2665

Contribution to journal › Article

MOLCAS-a software for multiconfigurational quantum chemistry calculations Aquilante, Francesco ; Pedersen, Thomas Bondo ; Veryazov, Valera ^LU

and Lindh, Roland (2013) In Wiley Interdisciplinary Reviews. Computational Molecular Science 3(2). p.143-149

Contribution to journal › Article

Capillary Condensation of Ionic Liquid Solutions in Porous Electrodes Szparaga, Ryan ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2013) In Journal of Physical Chemistry C 117(4). p.1728-1734

Contribution to journal › Article

Fluid-Fluid Transitions at Bulk Supercritical Conditions Xie, Fei ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2013) In Langmuir 29(8). p.2659-2666

Contribution to journal › Article

Parallelization of a multiconfigurational perturbation theory Vancoillie, Steven ; Delcey, Mickael G. ; Lindh, Roland ; Vysotskiy, Victor ^LU ; Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU

(2013) In Journal of Computational Chemistry 34(22). p.1937-1948

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Perspective: Coulomb fluids-Weak coupling, strong coupling, in between and beyond Naji, Ali ; Kanduc, Matej ; Forsman, Jan ^LU and Podgornik, Rudolf (2013) In Journal of Chemical Physics 139(15).

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Polyelectrolyte Adsorption on Solid Surfaces: Theoretical Predictions and Experimental Measurements Xie, Fei ^LU ; Nylander, Tommy ^LU ; Piculell, Lennart ^LU ; Utsel, Simon ; Wagberg, Lars ; Åkesson, Torbjörn ^LU and Forsman, Jan ^LU (2013) In Langmuir 29(40). p.12421-12431

Contribution to journal › Article

Charge regulation in biomolecular solution. Lund, Mikael ^LU

and Jönsson, Bo ^LU (2013) In Quarterly Reviews of Biophysics 46(3). p.265-281

Contribution to journal › Scientific review

Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules Kurut Sabanoglu, Anil ^LU and Lund, Mikael ^LU

(2013) In Faraday Discussions 160. p.271-278

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Faunus - a flexible framework for Monte Carlo simulation Stenqvist, Björn ^LU ; Thuresson, Axel ^LU ; Kurut Sabanoglu, Anil ^LU ; Vacha, Robert and Lund, Mikael ^LU

(2013) In Molecular Simulation 39(14-15). p.1205-1211

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High Expression of Midkine in the Airways of Patients with Cystic Fibrosis. Nordin, Sara ^LU ; Jovic, Sandra ^LU ; Kurut Sabanoglu, Anil ^LU ; Andersson, Cecilia ^LU ; Gela, Anele ^LU ; Bjartell, Anders ^LU ; Mörgelin, Matthias ^LU ; Olin, Anders ^LU ; Lund, Mikael ^LU

and Egesten, Arne ^LU (2013) In American Journal of Respiratory Cell and Molecular Biology 49(6). p.935-942

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Composition- and Size-Controlled Cyclic Self-Assembly by Solvent- and C60-Responsive Self-Sorting. Shi, Qixun ^LU ; Bergquist, Karl-Erik ^LU ; Huo, Ruiping ; Li, Jilai ; Lund, Mikael ^LU

; Vácha, Robert ; Sundin, Anders ^LU ; Butkus, Eugenijus ; Orentas, Edvinas and Wärnmark, Kenneth ^LU (2013) In Journal of the American Chemical Society 135(40). p.15263-15268

Contribution to journal › Article

Adsorption of Unstructured Protein beta-Casein to Hydrophobic and Charged Surfaces Evers, Chris H. J. ; Andersson, Thorbjorn ; Lund, Mikael ^LU

and Skepö, Marie ^LU (2012) In Langmuir 28(32). p.11852-11858

Contribution to journal › Article

Anisotropic Interactions in Protein Mixtures,: Self Assembly and Phase Behavior in Aqueous Solution Kurut Sabanoglu, Anil ^LU ; Persson, Björn ^LU ; Åkesson, Torbjörn ^LU ; Forsman, Jan ^LU and Lund, Mikael ^LU

(2012) In The Journal of Physical Chemistry Letters 3(6). p.731-734

Contribution to journal › Article

The binatural orbitals of electronic transitions Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU

(2012) In Molecular Physics 110(19-20). p.2455-2464

Contribution to journal › Article

Adhesion of fermented diary products to packaging materials. Effect of material functionality, storage time, and fat content of the product. An empirical study Hansson, K. ; Andersson, T. and Skepö, Marie ^LU (2012) In Journal of Food Engineering 111(2). p.318-325

Contribution to journal › Article

Polyelectrolyte adsorption: electrostatic mechanisms and nonmonotonic responses to salt addition. Forsman, Jan ^LU (2012) In Langmuir 28(11). p.5138-5150

Contribution to journal › Article

Polyelectrolyte Mediated Interactions in Colloidal Dispersions: Hierarchical Screening, Simulations, and a New Classical Density Functional Theory Forsman, Jan ^LU and Nordholm, Sture (2012) In Langmuir 28(9). p.4069-4079

Contribution to journal › Article

A simple many-body Hamiltonian for polymer-colloid mixtures: simulations and mean-field theory Forsman, Jan ^LU and Woodward, Clifford E. (2012) In Soft Matter 8(7). p.2121-2130

Contribution to journal › Article

Many-body interactions between particles in a polydisperse polymer fluid Woodward, Clifford E. and Forsman, Jan ^LU (2012) In Journal of Chemical Physics 136(8).

Contribution to journal › Article

Polydisperse Telechelic Polymers at Interfaces: Analytic Results and Density Functional Theory Forsman, Jan ^LU and Woodward, Clifford E. (2012) In Langmuir 28(9). p.4223-4232

Contribution to journal › Article

Monte Carlo simulations of Donnan equilibrium in cartilage Algotsson, Jenny ^LU ; Åkesson, Torbjörn ^LU and Forsman, Jan ^LU (2012) In Magnetic Resonance in Medicine 68(4). p.1298-1302

Contribution to journal › Article

Theoretical Prediction of the Capacitance of Ionic Liquid Films Szparaga, Ryan ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2012) In Journal of Physical Chemistry C 116(30). p.15946-15951

Contribution to journal › Article

Attraction between neutral dielectrics mediated by multivalent ions in an asymmetric ionic fluid Kanduc, Matej ; Naji, Ali ; Forsman, Jan ^LU and Podgornik, Rudolf (2012) In Journal of Chemical Physics 137(17).

Contribution to journal › Article

coating on adherence of Streptococcus oralis strains to titanium Dorkhan, Marjan ; de Paz, Luis E. Chavez ; Skepö, Marie ^LU ; Svensater, Gunnel and Davies, Julia R. (2012) In Microbiology 158(2). p.390-397

Contribution to journal › Article

Density functional theory for Yukawa fluids Hatlo, Marius M. ; Banerjee, Priyanka ; Forsman, Jan ^LU and Lue, Leo (2012) In Journal of Chemical Physics 137(6).

Contribution to journal › Article

Om svensk rødfarve -- historien og jernkemien bag de røde huse Lund, Mikael ^LU

(2012) In Dansk Kemi 93(4). p.24-25

Contribution to specialist publication or newspaper › Specialist publication article

How to Select Active Space for Multiconfigurational Quantum Chemistry? Veryazov, Valera ^LU

; Malmqvist, Per-Åke ^LU and Roos, Björn ^LU (2011) In International Journal of Quantum Chemistry 111(13). p.3329-3338

Contribution to journal › Article

Analytical theory of ideal polydisperse polymers at interfaces Woodward, Clifford E. and Forsman, Jan ^LU (2011) In Physical Chemistry Chemical Physics 13(13). p.5764-5770

Contribution to journal › Article

A classical density functional theory of ionic liquids. Forsman, Jan ^LU ; Woodward, Clifford E and Trulsson, Martin ^LU

(2011) In The Journal of Physical Chemistry Part B 115(16). p.4606-4612

Contribution to journal › Article

Dressed counterions: Polyvalent and monovalent ions at charged dielectric interfaces Kanduc, Matej ; Naji, Ali ; Forsman, Jan ^LU and Podgornik, Rudolf (2011) In Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 84(1).

Contribution to journal › Article

Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface Wernersson, E. ; Heyda, J. ; Vazdar, M. ; Lund, Mikael ^LU

; Mason, P. E. and Jungwirth, P. (2011) In The Journal of Physical Chemistry Part B 115(43). p.12521-12526

Contribution to journal › Article

Topology Selection and Tautoleptic Aggregation: Formation of an Enantiomerically Pure Supramolecular Belt over a Helix. Orentas, Edvinas ; Wallentin, Carl-Johan ^LU ; Bergquist, Karl-Erik ^LU ; Lund, Mikael ^LU

; Butkus, Eugenijus and Wärnmark, Kenneth ^LU (2011) In Angewandte Chemie (International edition) 50(9). p.2071-2074

Contribution to journal › Article

Investigation at Residue Level of the Early Steps during the Assembly of Two Proteins into Supramolecular Objects Salvatore, Delphine B. ; Duraffourg, Nicolas ; Favier, Adrien ; Persson, Björn ^LU ; Lund, Mikael ^LU

; Delage, Marie-Madeleine ; Silvers, Robert ; Schwalbe, Harald ; Croguennec, Thomas and Bouhallab, Said , et al. (2011) In Biomacromolecules 12(6). p.2200-2210

Contribution to journal › Article

Molecular evidence of stereo-specific lactoferrin dimers in solution. Persson, Björn ^LU ; Lund, Mikael ^LU

; Forsman, Jan ^LU ; Chatterton, Dereck E W and Åkesson, Torbjörn ^LU (2010) In Biophysical Chemistry 151(3). p.187-189

Contribution to journal › Article

Depletion interaction between spheres in an ideal equilibrium polymer fluid: Exact asymptotic results Woodward, Clifford E. and Forsman, Jan ^LU (2010) In Journal of Chemical Physics 133(15).

Contribution to journal › Article

Limitations of the Derjaguin approximation and the Lorentz-Berthelot mixing rule. Forsman, Jan ^LU and Woodward, Clifford E (2010) In Langmuir 26(7). p.4555-4558

Contribution to journal › Article

Dressed counterions: Strong electrostatic coupling in the presence of salt Kanduc, Matej ; Naji, Ali ; Forsman, Jan ^LU and Podgornik, Rudolf (2010) In Journal of Chemical Physics 132(12).

Contribution to journal › Article

Differential Capacitance of Room Temperature Ionic Liquids: The Role of Dispersion Forces Trulsson, Martin ^LU

; Algotsson, Jenny ; Forsman, Jan ^LU and Woodward, Clifford E. (2010) In The Journal of Physical Chemistry Letters 1(8). p.1191-1195

Contribution to journal › Article

Electrostatic Chameleons in Biological Systems. Lund, Mikael ^LU

(2010) In Journal of the American Chemical Society 132(49). p.17337-17339

Contribution to journal › Article

Utilizing high performance computing for chemistry: parallel computational chemistry de Jong, Wibe A. ; Bylaska, Eric ; Govind, Niranjan ; Janssen, Curtis L. ; Kowalski, Karol ; Mueller, Thomas ; Nielsen, Ida M. B. ; van Dam, Hubertus J. J. ; Veryazov, Valera ^LU

and Lindh, Roland (2010) In Physical Chemistry Chemical Physics 12(26). p.6896-6920

Contribution to journal › Article

Software News and Update MOLCAS 7: The Next Generation Aquilante, Francesco ; De Vico, Luca ; Ferre, Nicolas ; Ghigo, Giovanni ; Malmqvist, Per-Åke ^LU ; Neogrady, Pavel ; Pedersen, Thomas Bondo ; Pitonak, Michal ; Reiher, Markus and Roos, Björn ^LU , et al. (2010) In Journal of Computational Chemistry 31(1). p.224-247

Contribution to journal › Scientific review

Reversal of Hofmeister Ordering for Pairing of NH4+ vs Alkylated Ammonium Cations with Halide Anions in Water Heyda, Jan ; Lund, Mikael ^LU

; Oncak, Milan ; Slavicek, Petr and Jungwirth, Pavel (2010) In The Journal of Physical Chemistry Part B 114(33). p.10843-10852

Contribution to journal › Article

Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions Reis Teixeira, Andre Azevedo ; Lund, Mikael ^LU

and Barroso da Silva, Fernando Luis (2010) In Journal of Chemical Theory and Computation 6(10). p.3259-3266

Contribution to journal › Article

Dielectric Interpretation of Specificity of Ion Pairing in Water Lund, Mikael ^LU

; Jagoda-Cwiklik, Barbara ; Woodward, Clifford E. ; Vácha, Robert and Jungwirth, Pavel (2010) In The Journal of Physical Chemistry Letters 1(1). p.300-303

Contribution to journal › Article

pK(a) Values for the Unfolded State under Native Conditions Explain the pH-Dependent Stability of PGB1. Lindman, Stina ^LU ; Bauer, Mikael ^LU ; Lund, Mikael ^LU

; Diehl, Carl ^LU ; Mulder, Frans ^LU ; Akke, Mikael ^LU

and Linse, Sara ^LU (2010) In Biophysical Journal 99(10). p.3365-3373

Contribution to journal › Article

Density functional theories of surface interactions in salt solutions Forsman, Jan ^LU (2009) In Journal of Chemical Physics 130(6).

Contribution to journal › Article

Interactions between Surfaces in Polydisperse Semiflexible Polymer Solutions Woodward, Clifford E. and Forsman, Jan ^LU (2009) In Macromolecules 42(19). p.7563-7570

Contribution to journal › Article

Efficient solution of the self-consistent field theory for block copolymer fluids displaying Schulz-Flory polydispersity Woodward, Clifford E. and Forsman, Jan ^LU (2009) In Journal of Chemical Physics 130(24).

Contribution to journal › Article

Colloidal interactions in thermal and athermal polymer solutions: The Derjaguin approximation, and exact results for mono- and polydisperse ideal chains Forsman, Jan ^LU and Woodward, Clifford E. (2009) In Journal of Chemical Physics 131(4).

Contribution to journal › Article

Simulations of latex particles immersed in dendrimer solutions. Trulsson, Martin ^LU

; Forsman, Jan ^LU ; Åkesson, Torbjörn ^LU and Jönsson, Bo ^LU (2009) In Langmuir 25(11). p.6106-6112

Contribution to journal › Article

Association and electrostatic steering of alpha-lactalbumin-lysozyme heterodimers Persson, Björn ^LU and Lund, Mikael ^LU

(2009) In Physical Chemistry Chemical Physics 11(39). p.8879-8885

Contribution to journal › Article

Enhanced Protein Steering: Cooperative Electrostatic and van der Waals Forces in Antigen-Antibody Complexes. Persson, Björn ^LU ; Jönsson, Bo ^LU and Lund, Mikael ^LU

(2009) In The Journal of Physical Chemistry Part B 113(30). p.10459-10464

Contribution to journal › Article

Ion binding to biomolecules Lund, Mikael ^LU

; Heyda, Jan and Jungwirth, Pavel (2009) p.217-230

Chapter in Book/Report/Conference proceeding › Book chapter

Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach Vrbka, Lubos ; Lund, Mikael ^LU

; Kalcher, Immanuel ; Dzubiella, Joachim ; Netz, Roland R. and Kunz, Werner (2009) In Journal of Chemical Physics 131(15).

Contribution to journal › Article

Proceedings of the 7th Liquid Matter Conference (Lund, Sweden, 27 June-1 July 2008) PREFACE Kahl, Gerhard ; Sciortino, Francesco and Ullner, Magnus ^LU (2008) In Journal of Physics: Condensed Matter 20(49).

Contribution to journal › Debate/Note/Editorial

A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules Wang, Xuefeng ; Andrews, Lester ; Lindh, Roland ^LU ; Veryazov, Valera ^LU

and Roos, Björn ^LU (2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037

Contribution to journal › Article

Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints Woodward, C. E. and Forsman, Jan ^LU (2008) In Journal of Chemical Physics 129(5).

Contribution to journal › Article