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Molecular dynamics

Molecular Dynamics of Mesophilic-Like Mutants of a Cold-Adapted Enzyme: Insights into Distal Effects Induced by the Mutations

Elena Papaleo, Marco Pasi, Matteo Tiberti, Luca De Gioia

published 07 Sep 2011

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Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

Angel González, Tomas Perez-Acle, Leonardo Pardo, Xavier Deupi

published 07 Sep 2011

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Computational Study of the Human Dystrophin Repeats: Interaction Properties and Molecular Dynamics

Baptiste Legrand, Emmanuel Giudice, Aurélie Nicolas, Olivier Delalande, Elisabeth Le Rumeur

published 25 Aug 2011

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Effects of Clinically Relevant MPL Mutations in the Transmembrane Domain Revealed at the Atomic Level through Computational Modeling

Tai-Sung Lee, Hagop Kantarjian, Wanlong Ma, Chen-Hsiung Yeh, Francis Giles, Maher Albitar

published 17 Aug 2011

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Molecular Dynamics Analysis Reveals Structural Insights into Mechanism of Nicotine N-Demethylation Catalyzed by Tobacco Cytochrome P450 Mono-Oxygenase

Shan Wang, Shuo Yang, Baiyi An, Shichen Wang, Yuejia Yin, Yang Lu, Ying Xu, Dongyun Hao

published 16 Aug 2011

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Flanking Bases Influence the Nature of DNA Distortion by Platinum 1,2-Intrastrand (GG) Cross-Links

Debadeep Bhattacharyya, Srinivas Ramachandran, Shantanu Sharma, Wimal Pathmasiri, Candice L. King, Irene Baskerville-Abraham, Gunnar Boysen, James A. Swenberg, Sharon L. Campbell, Nikolay V. Dokholyan, Stephen G. Chaney

published 10 Aug 2011

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CAR Modulates E-Cadherin Dynamics in the Presence of Adenovirus Type 5

Fawziyah Hussain, Penny E. Morton, Marjolein Snippe, Janis Sullivan, Charlotte Farmer, Marisa L. Martin-Fernandez, Maddy Parsons, George Santis

published 05 Aug 2011

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Computational Reverse-Engineering of a Spider-Venom Derived Peptide Active Against Plasmodium falciparum SUB1

Giacomo Bastianelli, Anthony Bouillon, Christophe Nguyen, Elodie Crublet, Stéphane Pêtres, Olivier Gorgette, Dung Le-Nguyen, Jean-Christophe Barale, Michael Nilges

published 27 Jul 2011

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Visualization of Early Events in Acetic Acid Denaturation of HIV-1 Protease: A Molecular Dynamics Study

Aditi Narendra Borkar, Manoj Kumar Rout, Ramakrishna V. Hosur

published 29 Jun 2011

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Testing the Applicability of Nernst-Planck Theory in Ion Channels: Comparisons with Brownian Dynamics Simulations

Chen Song, Ben Corry

published 23 Jun 2011

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Recognition of 5-Hydroxymethylcytosine by the Uhrf1 SRA Domain

Carina Frauer, Thomas Hoffmann, Sebastian Bultmann, Valentina Casa, M. Cristina Cardoso, Iris Antes, Heinrich Leonhardt

published 22 Jun 2011

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Male Germ Cell Apoptosis and Epigenetic Histone Modification Induced by Tripterygium wilfordii Hook F

Ji Xiong, Hu Wang, Guangming Guo, Shuzeng Wang, Liqun He, Haifeng Chen, Ji Wu

published 15 Jun 2011

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Interaction of β-Sheet Folds with a Gold Surface

Martin Hoefling, Susanna Monti, Stefano Corni, Kay Eberhard Gottschalk

published 07 Jun 2011

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