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Molecular dynamics

Molecular modeling and molecular dynamic simulation of the effects of variants in the TGFBR2 kinase domain as a paradigm for interpretation of variants obtained by next generation sequencing

Michael T. Zimmermann, Raul Urrutia, [ ... ], Eric W. Klee

MD simulation of the Tat/Cyclin T1/CDK9 complex revealing the hidden catalytic cavity within the CDK9 molecule upon Tat binding

Kaori Asamitsu, Takatsugu Hirokawa, Takashi Okamoto

The Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis

Iva Machová, Martin Hubálek, [ ... ], Iva Pichová

Frequency Dependent Non- Thermal Effects of Oscillating Electric Fields in the Microwave Region on the Properties of a Solvated Lysozyme System: A Molecular Dynamics Study

Stelios Floros, Maria Liakopoulou-Kyriakides, Kostas Karatasos, Georgios E. Papadopoulos

Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptorγ

Yassmine Chebaro, Serena Sirigu, [ ... ], Annick Dejaegere

Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach

Salete J. Baptista, Maria M. C. Silva, [ ... ], Jorge A. R. Salvador

NOD1^CARD Might Be Using Multiple Interfaces for RIP2-Mediated CARD-CARD Interaction: Insights from Molecular Dynamics Simulation

Jitendra Maharana, Sukanta Kumar Pradhan, Sachinandan De

A Novel HRAS Mutation Independently Contributes to Left Ventricular Hypertrophy in a Family with a Known MYH7 Mutation

Maria Elena Sana, Lawrence A. Quilliam, [ ... ], Maria Iascone

The Effects of Ca²⁺ Concentration and E200K Mutation on the Aggregation Propensity of PrP^C: A Computational Study

Alessandro Marrone, Nazzareno Re, Loriano Storchi

Stabilization of Human Serum Albumin by the Binding of Phycocyanobilin, a Bioactive Chromophore of Blue-Green Alga Spirulina: Molecular Dynamics and Experimental Study

Milica Radibratovic, Simeon Minic, [ ... ], Tanja Cirkovic Velickovic

The NS4A Cofactor Dependent Enhancement of HCV NS3 Protease Activity Correlates with a 4D Geometrical Measure of the Catalytic Triad Region

Hamzah A. Hamad, Jeremy Thurston, [ ... ], Mohammad S. Yousef

IBiSA_Tools: A Computational Toolkit for Ion-Binding State Analysis in Molecular Dynamics Trajectories of Ion Channels

Kota Kasahara, Kengo Kinoshita

Identification of a Novel Inhibitory Allosteric Site in p38α

Patricia Gomez-Gutierrez, Pedro M. Campos, Miguel Vega, Juan J. Perez

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