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Electrostatics

Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

Stefano Piana, Kresten Lindorff-Larsen, [ ... ], David E. Shaw

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Ji-Long Zhang, Qing-Chuan Zheng, Zheng-Qiang Li, Hong-Xing Zhang

Enumerating Pathways of Proton Abstraction Based on a Spatial and Electrostatic Analysis of Residues in the Catalytic Site

Sandeep Chakraborty

Prediction of Protein Domain with mRMR Feature Selection and Analysis

Bi-Qing Li, Le-Le Hu, [ ... ], Kuo-Chen Chou

Lipid Interaction and Membrane Perturbation of Human Islet Amyloid Polypeptide Monomer and Dimer by Molecular Dynamics Simulations

Yun Zhang, Yin Luo, [ ... ], Guanghong Wei

Insight into the Assembly Properties and Functional Organisation of the Magnetotactic Bacterial Actin-like Homolog, MamK

Sanjiv Sonkaria, Gloria Fuentes, [ ... ], Damien Faivre

Mechanisms of Intramolecular Communication in a Hyperthermophilic Acylaminoacyl Peptidase: A Molecular Dynamics Investigation

Elena Papaleo, Giulia Renzetti, Matteo Tiberti

Identification of Key Residues for pH Dependent Activation of Violaxanthin De-Epoxidase from Arabidopsis thaliana

Christian Fufezan, Diana Simionato, Tomas Morosinotto

The Interaction Properties of the Human Rab GTPase Family – A Comparative Analysis Reveals Determinants of Molecular Binding Selectivity

Matthias Stein, Manohar Pilli, [ ... ], Rebecca C. Wade

Molecular Mechanism Underlying the Interaction of Typical Sac10b Family Proteins with DNA

Yan-Feng Liu, Nan Zhang, [ ... ], Xian-Ming Pan

Changes in Plasma Membrane Surface Potential of PC12 Cells as Measured by Kelvin Probe Force Microscopy

Chia-Chang Tsai, Hui-Hsing Hung, [ ... ], Chien-Yuan Pan

Hysteresis in Pressure-Driven DNA Denaturation

Enrique Hernández-Lemus, Luz Adriana Nicasio-Collazo, Ramón Castañeda-Priego

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

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

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