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Biophysical simulations

Compact Conformations of Human Protein Disulfide Isomerase

Shang Yang, Xi Wang, Lei Cui, Xiang Ding, Lili Niu, Fuquan Yang, Chao Wang, Chih-chen Wang, Jizhong Lou

published 01 Aug 2014

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Exploring the RING-Catalyzed Ubiquitin Transfer Mechanism by MD and QM/MM Calculations

Yunmei Zhen, Guangrong Qin, Cheng Luo, Hualiang Jiang, Kunqian Yu, Guanghui Chen

published 08 Jul 2014

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Mechanistic Study of Manganese-Substituted Glycerol Dehydrogenase Using a Kinetic and Thermodynamic Analysis

Baishan Fang, Jin Niu, Hong Ren, Yingxia Guo, Shizhen Wang

published 04 Jun 2014

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Evaluation of Unrestrained Replica-Exchange Simulations Using Dynamic Walkers in Temperature Space for Protein Structure Refinement

Mark A. Olson, Michael S. Lee

published 21 May 2014

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Molecular Dynamics Simulation Study of Conformational Changes of Transcription Factor TFIIS during RNA Polymerase II Transcriptional Arrest and Reactivation

Changsun Eun, Juan Manuel Ortiz-Sánchez, Lintai Da, Dong Wang, J. Andrew McCammon

published 19 May 2014

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The Mechanism of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B

Shuai Li, Jingmiao Zhang, Shaoyong Lu, Wenkang Huang, Lv Geng, Qiancheng Shen, Jian Zhang

published 15 May 2014

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Shearing in a Biomimetic Apatite-Protein Composite: Molecular Dynamics of Slip Zone Formation, Plastic Flow and Backcreep Mechanisms

Dirk Zahn, Erik Bitzek

published 01 Apr 2014

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cuTauLeaping: A GPU-Powered Tau-Leaping Stochastic Simulator for Massive Parallel Analyses of Biological Systems

Marco S. Nobile, Paolo Cazzaniga, Daniela Besozzi, Dario Pescini, Giancarlo Mauri

published 24 Mar 2014

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Functional Mechanism of C-Terminal Tail in the Enzymatic Role of Porcine Testicular Carbonyl Reductase: A Combined Experiment and Molecular Dynamics Simulation Study of the C-Terminal Tail in the Enzymatic Role of PTCR

Minky Son, Woo Young Bang, Chanin Park, Yuno Lee, Seul Gi Kwon, Sam Woong Kim, Chul Wook Kim, Keun Woo Lee

published 19 Mar 2014

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Structural Characterization of Two Metastable ATP-Bound States of P-Glycoprotein

Megan L. O’Mara, Alan E. Mark

published 14 Mar 2014

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Sequencing Biological and Physical Events Affects Specific Frequency Bands within the Human Premotor Cortex: An Intracerebral EEG Study

Fausto Caruana, Ivana Sartori, Giorgio Lo Russo, Pietro Avanzini

published 17 Jan 2014

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A Mechanochemical Model for Embryonic Pattern Formation: Coupling Tissue Mechanics and Morphogen Expression

Moritz Mercker, Dirk Hartmann, Anna Marciniak-Czochra

published 20 Dec 2013

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Structural Insights into RbmA, a Biofilm Scaffolding Protein of V. Cholerae

Manuel Maestre-Reyna, Wen-Jin Wu, Andrew H.-J. Wang

published 05 Dec 2013

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