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Electrostatics

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

Gian Luca Breschi, Massimo Cametti, Alfonso Mastropietro, Laura Librizzi, Giuseppe Baselli, Giuseppe Resnati, Pierangelo Metrangolo, Marco de Curtis

published 28 Oct 2013

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

Yves Bourne, Ludovic Renault, Sosthène Essono, Grégoire Mondielli, Patricia Lamourette, Didier Boquet, Jacques Grassi, Pascale Marchot

published 11 Oct 2013

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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

published 11 Oct 2013

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

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

published 10 Oct 2013

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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

published 04 Oct 2013

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Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, Teague Sterling, John J. Irwin, Brian K. Shoichet

published 01 Oct 2013

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

Soumya Lipsa Rath, Sanjib Senapati

published 13 Sep 2013

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Ionization Constants pK_a of Cardiolipin

Gerd Olofsson, Emma Sparr

published 13 Sep 2013

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

Jen-Huang Huang, Jeongyun Kim, Yufang Ding, Arul Jayaraman, Victor M. Ugaz

published 02 Sep 2013

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

Zhe Zhang, Oliver F. Lange

published 29 Aug 2013

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Arginine Inhibits Adsorption of Proteins on Polystyrene Surface

Yui Shikiya, Shunsuke Tomita, Tsutomu Arakawa, Kentaro Shiraki

published 13 Aug 2013

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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, Masataka Oda, Sandeep Chakraborty, Renu Minda, Abhaya M. Dandekar, Bjarni Ásgeirsson, Félix M. Goñi, Basuthkar J. Rao

published 05 Aug 2013

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Repulsion between Oppositely Charged Planar Macroions

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

published 05 Aug 2013

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