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Molecular dynamics

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

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

Construction of Chimeric Dual-Chain Avidin by Tandem Fusion of the Related Avidins

Tiina A. Riihimäki, Sampo Kukkurainen, [ ... ], Vesa P. Hytönen

VX Hydrolysis by Human Serum Paraoxonase 1: A Comparison of Experimental and Computational Results

Matthew W. Peterson, Steven Z. Fairchild, [ ... ], Wenling E. Chang

Multiple pH Regime Molecular Dynamics Simulation for pK Calculations

Lennart Nilsson, Andrey Karshikoff

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