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Computational chemistry

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

Baptiste Legrand, Emmanuel Giudice, [ ... ], Elisabeth Le Rumeur

Molecular Basis of NDM-1, a New Antibiotic Resistance Determinant

Zhongjie Liang, Lianchun Li, [ ... ], Hualiang Jiang

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

Tai-Sung Lee, Hagop Kantarjian, [ ... ], Maher Albitar

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

Shan Wang, Shuo Yang, [ ... ], Dongyun Hao

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

Debadeep Bhattacharyya, Srinivas Ramachandran, [ ... ], Stephen G. Chaney

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

Fawziyah Hussain, Penny E. Morton, [ ... ], George Santis

Predicting Inactive Conformations of Protein Kinases Using Active Structures: Conformational Selection of Type-II Inhibitors

Min Xu, Lu Yu, [ ... ], Qiang Huang

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

Giacomo Bastianelli, Anthony Bouillon, [ ... ], Michael Nilges

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

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

Chen Song, Ben Corry

Recognition of 5-Hydroxymethylcytosine by the Uhrf1 SRA Domain

Carina Frauer, Thomas Hoffmann, [ ... ], Heinrich Leonhardt

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

Ji Xiong, Hu Wang, [ ... ], Ji Wu

Interaction of β-Sheet Folds with a Gold Surface

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

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