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Molecular dynamics

Effects of Ligands on Unfolding of the Amyloid β-Peptide Central Helix: Mechanistic Insights from Molecular Dynamics Simulations

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

published 23 Jan 2012

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Structural Analysis and Stochastic Modelling Suggest a Mechanism for Calmodulin Trapping by CaMKII

Melanie I. Stefan, David P. Marshall, Nicolas Le Novère

published 18 Jan 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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Molecular Dynamics Studies of the Nucleoprotein of Influenza A Virus: Role of the Protein Flexibility in RNA Binding

Bogdan Tarus, Christophe Chevalier, Charles-Adrien Richard, Bernard Delmas, Carmelo Di Primo, Anny Slama-Schwok

published 17 Jan 2012

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NMR Studies on Structure and Dynamics of the Monomeric Derivative of BS-RNase: New Insights for 3D Domain Swapping

Roberta Spadaccini, Carmine Ercole, Maria A. Gentile, Domenico Sanfelice, Rolf Boelens, Rainer Wechselberger, Gyula Batta, Andrea Bernini, Neri Niccolai, Delia Picone

published 12 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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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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In silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K+ Channel

Kirsten Knape, Tobias Linder, Peter Wolschann, Anton Beyer, Anna Stary-Weinzinger

published 15 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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Dendrimer-Based Fluorescent Indicators: In Vitro and In Vivo Applications

Lorenzo Albertazzi, Marco Brondi, Giovanni M. Pavan, Sebastian Sulis Sato, Giovanni Signore, Barbara Storti, Gian Michele Ratto, Fabio Beltram

published 07 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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