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Biophysical simulations

Simulating Metabolism with Statistical Thermodynamics

William R. Cannon

Compact Conformations of Human Protein Disulfide Isomerase

Shang Yang, Xi Wang, [ ... ], Jizhong Lou

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

Yunmei Zhen, Guangrong Qin, [ ... ], Guanghui Chen

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

Baishan Fang, Jin Niu, [ ... ], Shizhen Wang

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

Mark A. Olson, Michael S. Lee

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, [ ... ], J. Andrew McCammon

The Mechanism of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B

Shuai Li, Jingmiao Zhang, [ ... ], Jian Zhang

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

Dirk Zahn, Erik Bitzek

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

Marco S. Nobile, Paolo Cazzaniga, [ ... ], Giancarlo Mauri

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, [ ... ], Keun Woo Lee

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

Megan L. O’Mara, Alan E. Mark

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

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

Moritz Mercker, Dirk Hartmann, Anna Marciniak-Czochra

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