Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations

Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations

The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking. In quantum docking, it is necessary to search directly for the global minimum of the e...

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Bibliographic Details
Main Authors: Alexey Sulimov, Danil Kutov, Ivan Ilin, Vladimir Sulimov
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Nanomaterials
Subjects:
docking
quantum chemistry
supercomputing
drug design
inhibitor
target protein
Online Access:https://www.mdpi.com/2079-4991/12/2/274

Internet

https://www.mdpi.com/2079-4991/12/2/274

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