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Electrostatics

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

Marc Guéroult, Olivier Boittin, Oliver Mauffret, Catherine Etchebest, Brigitte Hartmann

published 23 Jul 2012

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

Elena Papaleo, Nicola Casiraghi, Alberto Arrigoni, Marco Vanoni, Paola Coccetti, Luca De Gioia

published 18 Jul 2012

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

Sandeep Chakraborty

published 11 Jul 2012

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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

published 09 Jul 2012

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

Moshe Giladi, Yehezkel Sasson, Xianyang Fang, Reuben Hiller, Tal Buki, Yun-Xing Wang, Joel A. Hirsch, Daniel Khananshvili

published 29 Jun 2012

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

Stefano Piana, Kresten Lindorff-Larsen, Robert M. Dirks, John K. Salmon, Ron O. Dror, David E. Shaw

published 29 Jun 2012

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

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

published 26 Jun 2012

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

Sandeep Chakraborty

published 20 Jun 2012

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Prediction of Protein Domain with mRMR Feature Selection and Analysis

Bi-Qing Li, Le-Le Hu, Lei Chen, Kai-Yan Feng, Yu-Dong Cai, Kuo-Chen Chou

published 15 Jun 2012

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

Yun Zhang, Yin Luo, Yonghua Deng, Yuguang Mu, Guanghong Wei

published 31 May 2012

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

Sanjiv Sonkaria, Gloria Fuentes, Chandra Verma, Ram Narang, Varsha Khare, Anna Fischer, Damien Faivre

published 07 May 2012

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

Elena Papaleo, Giulia Renzetti, Matteo Tiberti

published 27 Apr 2012

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

Christian Fufezan, Diana Simionato, Tomas Morosinotto

published 27 Apr 2012

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