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Molecular dynamics

Construction of Chimeric Dual-Chain Avidin by Tandem Fusion of the Related Avidins

Tiina A. Riihimäki, Sampo Kukkurainen, Suvi Varjonen, Jarno Hörhä, Thomas K. M. Nyholm, Markku S. Kulomaa, Vesa P. Hytönen

published 31 May 2011

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VX Hydrolysis by Human Serum Paraoxonase 1: A Comparison of Experimental and Computational Results

Matthew W. Peterson, Steven Z. Fairchild, Tamara C. Otto, Mojdeh Mohtashemi, Douglas M. Cerasoli, Wenling E. Chang

published 31 May 2011

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Multiple pH Regime Molecular Dynamics Simulation for pK Calculations

Lennart Nilsson, Andrey Karshikoff

published 27 May 2011

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Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach

Martin Hoefling, Nicola Lima, Dominik Haenni, Claus A. M. Seidel, Benjamin Schuler, Helmut Grubmüller

published 24 May 2011

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Modeling a New Water Channel That Allows SET9 to Dimethylate p53

Qifeng Bai, Yulin Shen, Xiaojun Yao, Fang Wang, Yuping Du, Qin Wang, Nengzhi Jin, Jun Hai, Tiejun Hu, Jinbo Yang

published 19 May 2011

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Histidine-Mediated pH-Sensitive Regulation of M-Ficolin:GlcNAc Binding Activity in Innate Immunity Examined by Molecular Dynamics Simulations

Lifeng Yang, Jing Zhang, Bow Ho, Jeak Ling Ding

published 05 May 2011

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Strength of Hydrogen Bond Network Takes Crucial Roles in the Dissociation Process of Inhibitors from the HIV-1 Protease Binding Pocket

Dechang Li, Baohua Ji, Keh-Chih Hwang, Yonggang Huang

published 29 Apr 2011

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Snake Cytotoxins Bind to Membranes via Interactions with Phosphatidylserine Head Groups of Lipids

Anastasia G. Konshina, Ivan A. Boldyrev, Yuri N. Utkin, Anton V. Omel'kov, Roman G. Efremov

published 29 Apr 2011

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Dynamic Diagnosis of Familial Prion Diseases Supports the β2-α2 Loop as a Universal Interference Target

Massimiliano Meli, Maria Gasset, Giorgio Colombo

published 28 Apr 2011

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Mastering the Canonical Loop of Serine Protease Inhibitors: Enhancing Potency by Optimising the Internal Hydrogen Bond Network

Joakim E. Swedberg, Simon J. de Veer, Kei C. Sit, Cyril F. Reboul, Ashley M. Buckle, Jonathan M. Harris

published 27 Apr 2011

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Crystallographic and Molecular Dynamics Analysis of Loop Motions Unmasking the Peptidoglycan-Binding Site in Stator Protein MotB of Flagellar Motor

Cyril F. Reboul, Daniel A. Andrews, Musammat F. Nahar, Ashley M. Buckle, Anna Roujeinikova

published 20 Apr 2011

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An Allosteric Mechanism Inferred from Molecular Dynamics Simulations on Phospholamban Pentamer in Lipid Membranes

Peng Lian, Dong-Qing Wei, Jing-Fang Wang, Kuo-Chen Chou

published 15 Apr 2011

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Characterization of Structural Features Controlling the Receptiveness of Empty Class II MHC Molecules

Bernd Rupp, Sebastian Günther, Talat Makhmoor, Andreas Schlundt, Katharina Dickhaut, Shashank Gupta, Iqbal Choudhary, Karl-Heinz Wiesmüller, Günther Jung, Christian Freund, Kirsten Falk, Olaf Rötzschke, Ronald Kühne

published 14 Apr 2011

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