6 Artículos

Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease

Acceso

en línea

Maria G. Khrenova,Vladimir G. Tsirelson,Alexander V. Nemukhin

Molecular dynamics simulations with the QM(DFT)/MM potentials are utilized to discriminate between reactive and nonreactive complexes of the SARS-CoV-2 main protease and its substrates. Classification of frames along the molecular dynamic traje... ver más

Revista: Supercomputing Frontiers and Innovations Formato: Electrónico

Tabla de contenido: Vol: 7 Num: 3 Par: PP Año: 2020

Applications of High Performance Computing: Born?Oppenheimer Molecular Dynamics of Complex Formation in Aqueous Solutions

Acceso

en línea

Maria G. Khrenova,Dmitry P. Kapusta,Ilya V. Babchuk,Yulia I. Meteleshko Pág. 70 - 73

The progress of supercomputer technologies initiated the development of methods of computational chemistry and their applications, particularly molecular dynamic simulations with ab initio potentials. These new methods allow to solve important problems o... ver más

Revista: Supercomputing Frontiers and Innovations Formato: Electrónico

Tabla de contenido: Vol: 5 Num: 3 Par: 0 Año: 2018

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