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Electrostatics

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

published 19 Mar 2012

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

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

published 29 Feb 2012

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Motion and Flexibility in Human Cytochrome P450 Aromatase

Wenhua Jiang, Debashis Ghosh

published 27 Feb 2012

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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

published 16 Feb 2012

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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

published 18 Jan 2012

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Surface Modifications by Field Induced Diffusion

Martin Olsen, Magnus Hummelgård, Håkan Olin

published 13 Jan 2012

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

Javed Masood Khan, Atiyatul Qadeer, Sumit Kumar Chaturvedi, Ejaz Ahmad, Syed Arif Abdul Rehman, Samudrala Gourinath, Rizwan Hasan Khan

published 12 Jan 2012

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

Mario Orsi, Jonathan W. Essex

published 16 Dec 2011

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

Sandeep Chakraborty, Renu Minda, Lipika Salaye, Swapan K. Bhattacharjee, Basuthkar J. Rao

published 08 Dec 2011

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

Eva-Maria Krammer, Fabrice Homblé, Martine Prévost

published 02 Dec 2011

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

Hiroshi Ishikita

published 24 Oct 2011

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Effect of Surfaces on Amyloid Fibril Formation

Bradley Moores, Elizabeth Drolle, Simon J. Attwood, Janet Simons, Zoya Leonenko

published 10 Oct 2011

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Catalytic Mechanism Investigation of Lysine-Specific Demethylase 1 (LSD1): A Computational Study

Xiangqian Kong, Sisheng Ouyang, Zhongjie Liang, Junyan Lu, Liang Chen, Bairong Shen, Donghai Li, Mingyue Zheng, Keqin Kathy Li, Cheng Luo, Hualiang Jiang

published 30 Sep 2011

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