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

Contribution to journal › Article

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