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Biophysical simulations

Mapping Paratope on Antithrombotic Antibody 6B4 to Epitope on Platelet Glycoprotein Ibalpha via Molecular Dynamic Simulations

Xiang Fang, Ying Fang, Li Liu, Guangjian Liu, Jianhua Wu

published 30 Jul 2012

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The Impact of Small Molecule Binding on the Energy Landscape of the Intrinsically Disordered Protein C-Myc

Julien Michel, Rémi Cuchillo

published 16 Jul 2012

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Simulating Molecular Mechanisms of the MDM2-Mediated Regulatory Interactions: A Conformational Selection Model of the MDM2 Lid Dynamics

Gennady M. Verkhivker

published 16 Jul 2012

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Simulation vs. Reality: A Comparison of In Silico Distance Predictions with DEER and FRET Measurements

Daniel Klose, Johann P. Klare, Dina Grohmann, Christopher W. M. Kay, Finn Werner, Heinz-Jürgen Steinhoff

published 25 Jun 2012

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Accelerating the Gillespie τ-Leaping Method Using Graphics Processing Units

Ivan Komarov, Roshan M. D’Souza, Jose-Juan Tapia

published 08 Jun 2012

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Investigation of the Acetylation Mechanism by GCN5 Histone Acetyltransferase

Junfeng Jiang, Junyan Lu, Dan Lu, Zhongjie Liang, Lianchun Li, Sisheng Ouyang, Xiangqian Kong, Hualiang Jiang, Bairong Shen, Cheng Luo

published 04 May 2012

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Stochastic Modeling for the Expression of a Gene Regulated by Competing Transcription Factors

Hsih-Te Yang, Minoru S. H. Ko

published 14 Mar 2012

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Systematic Validation of Protein Force Fields against Experimental Data

Kresten Lindorff-Larsen, Paul Maragakis, Stefano Piana, Michael P. Eastwood, Ron O. Dror, David E. Shaw

published 22 Feb 2012

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The Conformational Transition Pathways of ATP-Binding Cassette Transporter BtuCD Revealed by Targeted Molecular Dynamics Simulation

Jingwei Weng, Kangnian Fan, Wenning Wang

published 17 Jan 2012

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Combining Optimal Control Theory and Molecular Dynamics for Protein Folding

Yaman Arkun, Mert Gur

published 06 Jan 2012

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Special Agents Can Promote Cooperation in the Population

Xin Wang, Jing Han, Huawei Han

published 21 Dec 2011

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Structural Basis and Kinetics of Force-Induced Conformational Changes of an αA Domain-Containing Integrin

Xue Xiang, Cho-yin Lee, Tian Li, Wei Chen, Jizhong Lou, Cheng Zhu

published 28 Nov 2011

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Atomic-Level Characterization of the Activation Mechanism of SERCA by Calcium

L. Michel Espinoza-Fonseca, David D. Thomas

published 27 Oct 2011

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