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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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Detalles Bibliográficos
Autores principales:	Sulimov, Alexey, Kutov, Danil, Ilin, Ivan, Sulimov, Vladimir
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8781293/ https://www.ncbi.nlm.nih.gov/pubmed/35055291 http://dx.doi.org/10.3390/nano12020274

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