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Electrostatics

Mg²⁺ in the Major Groove Modulates B-DNA Structure and Dynamics

Marc Guéroult, Olivier Boittin, [ ... ], Brigitte Hartmann

Loop 7 of E2 Enzymes: An Ancestral Conserved Functional Motif Involved in the E2-Mediated Steps of the Ubiquitination Cascade

Elena Papaleo, Nicola Casiraghi, [ ... ], Luca De Gioia

An Automated Flow for Directed Evolution Based on Detection of Promiscuous Scaffolds Using Spatial and Electrostatic Properties of Catalytic Residues

Sandeep Chakraborty

A Study on the Effect of Surface Lysine to Arginine Mutagenesis on Protein Stability and Structure Using Green Fluorescent Protein

Sriram Sokalingam, Govindan Raghunathan, Nagasundarapandian Soundrarajan, Sun-Gu Lee

A Common Ca²⁺-Driven Interdomain Module Governs Eukaryotic NCX Regulation

Moshe Giladi, Yehezkel Sasson, [ ... ], Daniel Khananshvili

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

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