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Biochemical simulations

The Plasmodium falciparum Malaria M1 Alanyl Aminopeptidase (PfA-M1): Insights of Catalytic Mechanism and Function from MD Simulations

Peter M. Jones, Mark W. Robinson, John P. Dalton, Anthony M. George

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes

Mario Orsi, Jonathan W. Essex

Identifying HER2 Inhibitors from Natural Products Database

Shun-Chieh Yang, Su-Sen Chang, Calvin Yu-Chian Chen

Concentration Dependent Ion Selectivity in VDAC: A Molecular Dynamics Simulation Study

Eva-Maria Krammer, Fabrice Homblé, Martine Prévost

Novel Inhibitor Design for Hemagglutinin against H1N1 Influenza Virus by Core Hopping Method

Xiao-Bo Li, Shu-Qing Wang, [ ... ], Kuo-Chen Chou

Structural Basis and Kinetics of Force-Induced Conformational Changes of an αA Domain-Containing Integrin

Xue Xiang, Cho-yin Lee, [ ... ], Cheng Zhu

Structural Analysis of Prolyl Oligopeptidases Using Molecular Docking and Dynamics: Insights into Conformational Changes and Ligand Binding

Swati Kaushik, Ramanathan Sowdhamini

Microsecond Molecular Dynamics Simulations of Intrinsically Disordered Proteins Involved in the Oxidative Stress Response

Elio A. Cino, Jirasak Wong-ekkabut, Mikko Karttunen, Wing-Yiu Choy

Modeling the Basal Dynamics of P53 System

Tingzhe Sun, Weiwei Yang, Jing Liu, Pingping Shen

Effects of Temperature on the p53-DNA Binding Interactions and Their Dynamical Behavior: Comparing the Wild Type to the R248Q Mutant

Khaled Barakat, Bilkiss B. Issack, Maria Stepanova, Jack Tuszynski

A Computational Analysis of the Dynamic Roles of Talin, Dok1, and PIPKI for Integrin Activation

Florian Geier, Georgios Fengos, Dagmar Iber

Characterization of the Na⁺/H⁺ Antiporter from Yersinia pestis

Assaf Ganoth, Raphael Alhadeff, Dovrat Kohen, Isaiah T. Arkin

A Simple Negative Interaction in the Positive Transcriptional Feedback of a Single Gene Is Sufficient to Produce Reliable Oscillations

Jesús M. Miró-Bueno, Alfonso Rodríguez-Patón

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