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Electrostatics

Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator

Yeyue Xiong, Alexey V. Onufriev

Occurrence and stability of hetero-hexamer associations formed by β-carboxysome CcmK shell components

Luis F. Garcia-Alles, Katharina Root, [ ... ], Gilles Truan

Intermolecular interactions play a role in the distribution and transport of charged contrast agents in a cartilage model

Jenny Algotsson, Peter Jönsson, [ ... ], Olle Söderman

Nanosecond pulsed electric signals can affect electrostatic environment of proteins below the threshold of conformational effects: The case study of SOD1 with a molecular simulation study

Elena della Valle, Paolo Marracino, [ ... ], Francesca Apollonio

Nucleotide substrate binding characterization in human pancreatic-type ribonucleases

Khushboo Bafna, Chitra Narayanan, [ ... ], Pratul K. Agarwal

Highly efficient nickel (II) removal by sewage sludge biochar supported α-Fe₂O₃ and α-FeOOH: Sorption characteristics and mechanisms

Lie Yang, Liuyang He, [ ... ], Zulin Zhang

A protein self-assembly model guided by electrostatic and hydrophobic dipole moments

Angel Mozo-Villarías, Enrique Querol

QSAR analysis of immune recognition for triazine herbicides based on immunoassay data for polyclonal and monoclonal antibodies

Andrey A. Buglak, Anatoly V. Zherdev, Hong-Tao Lei, Boris B. Dzantiev

PEO-b-PPO star-shaped polymers enhance the structural stability of electrostatically coupled liposome/polyelectrolyte complexes

Camille E. Pinguet, Esther Ryll, [ ... ], Felix A. Plamper

Energy landscape for the insertion of amphiphilic nanoparticles into lipid membranes: A computational study

Reid C. Van Lehn, Alfredo Alexander-Katz

Structural characterization of a pathogenicity-related superoxide dismutase codified by a probably essential gene in Xanthomonas citri subsp. citri

Diego Antonio Leonardo Cabrejos, André Vessoni Alexandrino, [ ... ], Leandro Seiji Goto

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations

Xiaopian Tian, Ye Liu, [ ... ], Weiwei Han

CARD domain of rat RIP2 kinase: Refolding, solution structure, pH-dependent behavior and protein-protein interactions

Sergey A. Goncharuk, Lilya E. Artemieva, [ ... ], Konstantin S. Mineev

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