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Electrostatics

Molecular Dynamics Simulation Study and Hybrid Pharmacophore Model Development in Human LTA4H Inhibitor Design

Sundarapandian Thangapandian, Shalini John, Mahreen Arooj, Keun Woo Lee

Conformational Temperature-Dependent Behavior of a Histone H2AX: A Coarse-Grained Monte Carlo Approach Via Knowledge-Based Interaction Potentials

Miriam Fritsche, Ras B. Pandey, Barry L. Farmer, Dieter W. Heermann

On Docking, Scoring and Assessing Protein-DNA Complexes in a Rigid-Body Framework

Marc Parisien, Karl F. Freed, Tobin R. Sosnick

Motion and Flexibility in Human Cytochrome P450 Aromatase

Wenhua Jiang, Debashis Ghosh

A Measure of the Promiscuity of Proteins and Characteristics of Residues in the Vicinity of the Catalytic Site That Regulate Promiscuity

Sandeep Chakraborty, Basuthkar J. Rao

Electrostatic Contribution of Surface Charge Residues to the Stability of a Thermophilic Protein: Benchmarking Experimental and Predicted pKa Values

Chi-Ho Chan, Cecily C. Wilbanks, George I. Makhatadze, Kam-Bo Wong

Surface Modifications by Field Induced Diffusion

Martin Olsen, Magnus Hummelgård, Håkan Olin

SDS Can Be Utilized as an Amyloid Inducer: A Case Study on Diverse Proteins

Javed Masood Khan, Atiyatul Qadeer, [ ... ], Rizwan Hasan Khan

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes

Mario Orsi, Jonathan W. Essex

Active Site Detection by Spatial Conformity and Electrostatic Analysis—Unravelling a Proteolytic Function in Shrimp Alkaline Phosphatase

Sandeep Chakraborty, Renu Minda, [ ... ], Basuthkar J. Rao

Concentration Dependent Ion Selectivity in VDAC: A Molecular Dynamics Simulation Study

Eva-Maria Krammer, Fabrice Homblé, Martine Prévost

Tyrosine Deprotonation and Associated Hydrogen Bond Rearrangements in a Photosynthetic Reaction Center

Hiroshi Ishikita

Effect of Surfaces on Amyloid Fibril Formation

Bradley Moores, Elizabeth Drolle, [ ... ], Zoya Leonenko

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