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Molecular dynamics

Order through Disorder: Hyper-Mobile C-Terminal Residues Stabilize the Folded State of a Helical Peptide. A Molecular Dynamics Study

Kalliopi K. Patapati, Nicholas M. Glykos

published 20 Dec 2010

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Visualization of Allostery in P-Selectin Lectin Domain Using MD Simulations

Shouqin Lü, Yan Zhang, Mian Long

published 08 Dec 2010

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Molecular Dynamics Simulation Studies of GLUT4: Substrate-Free and Substrate-Induced Dynamics and ATP-Mediated Glucose Transport Inhibition

Suma Mohan, Aswathy Sheena, Ninu Poulose, Gopalakrishnapillai Anilkumar

published 03 Dec 2010

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Multiple Routes and Milestones in the Folding of HIV–1 Protease Monomer

Massimiliano Bonomi, Alessandro Barducci, Francesco L. Gervasio, Michele Parrinello

published 13 Oct 2010

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Insights on Glucocorticoid Receptor Activity Modulation through the Binding of Rigid Steroids

Diego M. Presman, Lautaro D. Alvarez, Valeria Levi, Silvina Eduardo, Michelle A. Digman, Marcelo A. Martí, Adriana S. Veleiro, Gerardo Burton, Adali Pecci

published 11 Oct 2010

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An Improved Strategy for Generating Forces in Steered Molecular Dynamics: The Mechanical Unfolding of Titin, e2lip3 and Ubiquitin

Bosco K. Ho, David A. Agard

published 29 Sep 2010

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SH3 Domain-Peptide Binding Energy Calculations Based on Structural Ensemble and Multiple Peptide Templates

Seungpyo Hong, Taesu Chung, Dongsup Kim

published 15 Sep 2010

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Molecular Modeling Study for Interaction between Bacillus subtilis Obg and Nucleotides

Yuno Lee, Woo Young Bang, Songmi Kim, Prettina Lazar, Chul Wook Kim, Jeong Dong Bahk, Keun Woo Lee

published 07 Sep 2010

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Insights in 17β-HSD1 Enzyme Kinetics and Ligand Binding by Dynamic Motion Investigation

Matthias Negri, Maurizio Recanatini, Rolf W. Hartmann

published 10 Aug 2010

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A Didactic Model of Macromolecular Crowding Effects on Protein Folding

Douglas Tsao, Allen P. Minton, Nikolay V. Dokholyan

published 03 Aug 2010

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A Comparative Approach Linking Molecular Dynamics of Altered Peptide Ligands and MHC with In Vivo Immune Responses

Bernhard Knapp, Ulrich Omasits, Wolfgang Schreiner, Michelle M. Epstein

published 19 Jul 2010

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Modeling the Ternary Complex TCR-Vβ/CollagenII(261–273)/HLA-DR4 Associated with Rheumatoid Arthritis

Maria Cristina De Rosa, Bruno Giardina, Caterina Bianchi, Cristiana Carelli Alinovi, Davide Pirolli, Gianfranco Ferraccioli, Maria De Santis, Gabriele Di Sante, Francesco Ria

published 14 Jul 2010

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Rationalisation of the Differences between APOBEC3G Structures from Crystallography and NMR Studies by Molecular Dynamics Simulations

Flavia Autore, Julien R. C. Bergeron, Michael H. Malim, Franca Fraternali, Hendrik Huthoff

published 12 Jul 2010

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