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Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO

Parallel cascade selection molecular dynamics-based ligand binding-path sampling (LB-PaCS-MD) was combined with fragment molecular orbital (FMO) calculations to reveal the ligand path from an aqueous solution to the SARS-CoV-2 main protease (M(pro)) active site and to customise a ligand-binding pock...

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Detalles Bibliográficos
Autores principales:	Hengphasatporn, Kowit, Harada, Ryuhei, Wilasluck, Patcharin, Deetanya, Peerapon, Sukandar, Edwin R., Chavasiri, Warinthorn, Suroengrit, Aphinya, Boonyasuppayakorn, Siwaporn, Rungrotmongkol, Thanyada, Wangkanont, Kittikhun, Shigeta, Yasuteru
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9606277/ https://www.ncbi.nlm.nih.gov/pubmed/36289271 http://dx.doi.org/10.1038/s41598-022-22703-1

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