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).

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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).

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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).

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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

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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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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.

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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

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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

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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

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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

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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.

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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.

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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).

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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

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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.

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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).

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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).

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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

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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

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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

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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

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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.

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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

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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

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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

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