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Molecular dynamics

Revisiting the NMR Structure of the Ultrafast Downhill Folding Protein gpW from Bacteriophage λ

Lorenzo Sborgi, Abhinav Verma, Victor Muñoz, Eva de Alba

published 04 Nov 2011

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Structural, Stability, Dynamic and Binding Properties of the ALS-Causing T46I Mutant of the hVAPB MSP Domain as Revealed by NMR and MD Simulations

Shixiong Lua, Haina Qin, Liangzhong Lim, Jiahai Shi, Garvita Gupta, Jianxing Song

published 01 Nov 2011

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Altered Antibiotic Transport in OmpC Mutants Isolated from a Series of Clinical Strains of Multi-Drug Resistant E. coli

Hubing Lou, Min Chen, Susan S. Black, Simon R. Bushell, Matteo Ceccarelli, Tivadar Mach, Konstantinos Beis, Alison S. Low, Victoria A. Bamford, Ian R. Booth, Hagan Bayley, James H. Naismith

published 28 Oct 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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Elucidation of the ATP7B N-Domain Mg²⁺-ATP Coordination Site and Its Allosteric Regulation

Claude Hercend, Cyril Bauvais, Guillaume Bollot, Nicolas Delacotte, Philippe Chappuis, France Woimant, Jean-Marie Launay, Philippe Manivet

published 27 Oct 2011

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Novel Allosteric Sites on Ras for Lead Generation

Barry J. Grant, Suryani Lukman, Harrison J. Hocker, Jaqueline Sayyah, Joan Heller Brown, J. Andrew McCammon, Alemayehu A. Gorfe

published 25 Oct 2011

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In Silico Analysis of Single Nucleotide Polymorphism (SNPs) in Human β-Globin Gene

Mohammed Alanazi, Zainularifeen Abduljaleel, Wajahatullah Khan, Arjumand S. Warsy, Mohamed Elrobh, Zahid Khan, Abdullah Al Amri, Mohammad D. Bazzi

published 20 Oct 2011

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A New Concept to Reveal Protein Dynamics Based on Energy Dissipation

Cheng-Wei Ma, Zhi-Long Xiu, An-Ping Zeng

published 17 Oct 2011

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Effects of Single Nucleotide Polymorphisms on Human N-Acetyltransferase 2 Structure and Dynamics by Molecular Dynamics Simulation

M. Rajasekaran, Santhanam Abirami, Chinpan Chen

published 29 Sep 2011

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First-Step Mutations for Adaptation at Elevated Temperature Increase Capsid Stability in a Virus

Kuo Hao Lee, Craig R. Miller, Anna C. Nagel, Holly A. Wichman, Paul Joyce, F. Marty Ytreberg

published 29 Sep 2011

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Substrate Binding Process and Mechanistic Functioning of Type 1 11β-Hydroxysteroid Dehydrogenase from Enhanced Sampling Methods

Angelo D. Favia, Matteo Masetti, Maurizio Recanatini, Andrea Cavalli

published 23 Sep 2011

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Intrinsic Determinants of Aβ_12–24 pH-Dependent Self-Assembly Revealed by Combined Computational and Experimental Studies

Weixin Xu, Ce Zhang, Philippe Derreumaux, Astrid Gräslund, Ludmilla Morozova-Roche, Yuguang Mu

published 21 Sep 2011

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Comparative Analysis of Species-Specific Ligand Recognition in Toll-Like Receptor 8 Signaling: A Hypothesis

Rajiv Gandhi Govindaraj, Balachandran Manavalan, Shaherin Basith, Sangdun Choi

published 20 Sep 2011

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