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Electrostatics

Different Permeability of Potassium Salts across the Blood-Brain Barrier Follows the Hofmeister Series

Gian Luca Breschi, Massimo Cametti, [ ... ], Marco de Curtis

Molecular Characterization of Monoclonal Antibodies that Inhibit Acetylcholinesterase by Targeting the Peripheral Site and Backdoor Region

Yves Bourne, Ludovic Renault, [ ... ], Pascale Marchot

Biophysical Investigation of the Membrane-Disrupting Mechanism of the Antimicrobial and Amyloid-Like Peptide Dermaseptin S9

Lucie Caillon, J. Antoinette Killian, Olivier Lequin, Lucie Khemtémourian

Electrostatic Similarities between Protein and Small Molecule Ligands Facilitate the Design of Protein-Protein Interaction Inhibitors

Arnout Voet, Francois Berenger, Kam Y. J. Zhang

Molecular Dynamics Simulations of Double-Stranded DNA in an Explicit Solvent Model with the Zero-Dipole Summation Method

Takamasa Arakawa, Narutoshi Kamiya, Haruki Nakamura, Ikuo Fukuda

Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, [ ... ], Brian K. Shoichet

Molecular Basis of Differential Selectivity of Cyclobutyl-Substituted Imidazole Inhibitors against CDKs: Insights for Rational Drug Design

Soumya Lipsa Rath, Sanjib Senapati

Ionization Constants pK_a of Cardiolipin

Gerd Olofsson, Emma Sparr

Embedding Synthetic Microvascular Networks in Poly(Lactic Acid) Substrates with Rounded Cross-Sections for Cell Culture Applications

Jen-Huang Huang, Jeongyun Kim, [ ... ], Victor M. Ugaz

Replica Exchange Improves Sampling in Low-Resolution Docking Stage of RosettaDock

Zhe Zhang, Oliver F. Lange

Arginine Inhibits Adsorption of Proteins on Polystyrene Surface

Yui Shikiya, Shunsuke Tomita, Tsutomu Arakawa, Kentaro Shiraki

A Computational Module Assembled from Different Protease Family Motifs Identifies PI PLC from Bacillus cereus as a Putative Prolyl Peptidase with a Serine Protease Scaffold

Adela Rendón-Ramírez, Manish Shukla, [ ... ], Basuthkar J. Rao

Repulsion between Oppositely Charged Planar Macroions

YongSeok Jho, Frank L. H. Brown, MahnWon Kim, Philip A. Pincus

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