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Biochemical simulations

Modeling of miRNA and Drug Action in the EGFR Signaling Pathway

Jian Li, Vikash Pandey, Thomas Kessler, Hans Lehrach, Christoph Wierling

published 11 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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Quantifying the Dynamics of Coupled Networks of Switches and Oscillators

Matthew R. Francis, Elana J. Fertig

published 05 Jan 2012

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A-Site Residues Move Independently from P-Site Residues in all-Atom Molecular Dynamics Simulations of the 70S Bacterial Ribosome

Relly Brandman, Yigal Brandman, Vijay S. Pande

published 03 Jan 2012

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The Plasmodium falciparum Malaria M1 Alanyl Aminopeptidase (PfA-M1): Insights of Catalytic Mechanism and Function from MD Simulations

Peter M. Jones, Mark W. Robinson, John P. Dalton, Anthony M. George

published 21 Dec 2011

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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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Identifying HER2 Inhibitors from Natural Products Database

Shun-Chieh Yang, Su-Sen Chang, Calvin Yu-Chian Chen

published 12 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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Novel Inhibitor Design for Hemagglutinin against H1N1 Influenza Virus by Core Hopping Method

Xiao-Bo Li, Shu-Qing Wang, Wei-Ren Xu, Run-Ling Wang, Kuo-Chen Chou

published 30 Nov 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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Structural Analysis of Prolyl Oligopeptidases Using Molecular Docking and Dynamics: Insights into Conformational Changes and Ligand Binding

Swati Kaushik, Ramanathan Sowdhamini

published 23 Nov 2011

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Microsecond Molecular Dynamics Simulations of Intrinsically Disordered Proteins Involved in the Oxidative Stress Response

Elio A. Cino, Jirasak Wong-ekkabut, Mikko Karttunen, Wing-Yiu Choy

published 18 Nov 2011

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Modeling the Basal Dynamics of P53 System

Tingzhe Sun, Weiwei Yang, Jing Liu, Pingping Shen

published 16 Nov 2011

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