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Molecular dynamics

On the Applicability of Elastic Network Models for the Study of RNA CUG Trinucleotide Repeat Overexpansion

Àlex L. González, Jordi Teixidó, José I. Borrell, Roger Estrada-Tejedor

The Hinge Region Strengthens the Nonspecific Interaction between Lac-Repressor and DNA: A Computer Simulation Study

Lili Sun, Marcin Tabaka, [ ... ], Robert Holyst

GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

Wenduo Chen, Youliang Zhu, [ ... ], Yunqi Li

Structural Characterization of the Loop at the Alpha-Subunit C-Terminus of the Mixed Lineage Leukemia Protein Activating Protease Taspase1

Johannes van den Boom, Franziska Trusch, [ ... ], Peter Bayer

Ion Concentration- and Voltage-Dependent Push and Pull Mechanisms of Potassium Channel Ion Conduction

Kota Kasahara, Matsuyuki Shirota, Kengo Kinoshita

Molecular Probing of the HPV-16 E6 Protein Alpha Helix Binding Groove with Small Molecule Inhibitors

Anne Rietz, Dino P. Petrov, [ ... ], Elliot J. Androphy

Computing Molecular Devices in L.major through Transcriptome Analysis: Structured Simulation Approach

Pruthvi Raj Bejugam, Shailza Singh

Energetics of Transport through the Nuclear Pore Complex

Ali Ghavami, Erik van der Giessen, Patrick R. Onck

Structural Study of Cell Attachment Peptide Derived from Laminin by Molecular Dynamics Simulation

Hironao Yamada, Sakiko Mori, [ ... ], Masako Takasu

Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

Sharad Verma, Sonam Grover, [ ... ], Abhinav Grover

Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism

Chris A. Kieslich, Phanourios Tamamis, [ ... ], Christodoulos A. Floudas

Toward Understanding the Catalytic Mechanism of Human Paraoxonase 1: Site-Specific Mutagenesis at Position 192

Geetika Aggarwal, Rameshwar Prajapati, [ ... ], Abhay H. Pande

Analyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking Approach

Muhammad Junaid, Eman Abdullah Almuqri, Junjun Liu, Houjin Zhang

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