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Molecular dynamics

Structure and Behavior of Human α-Thrombin upon Ligand Recognition: Thermodynamic and Molecular Dynamics Studies

Vivian de Almeira Silva, Maria Thereza Cargnelutti, Guilherme M. Giesel, Leonardo C. Palmieri, Robson Q. Monteiro, Hugo Verli, Luis Mauricio T. R. Lima

published 14 Sep 2011

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Modulation of Catalytic Activity in Multi-Domain Protein Tyrosine Phosphatases

Lalima L. Madan, S. Veeranna, Khader Shameer, Chilamakuri C. S. Reddy, R. Sowdhamini, B. Gopal

published 13 Sep 2011

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A Comparative Molecular Dynamics Study of Methylation State Specificity of JMJD2A

Ozlem Ulucan, Ozlem Keskin, Burak Erman, Attila Gursoy

published 13 Sep 2011

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An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

Pablo Echenique, Claudio N. Cavasotto, Monica De Marco, Pablo Garca-Risueño, J.L. Alonso

published 12 Sep 2011

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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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