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Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

The umbrella sampling (US) simulation is demonstrated to be an efficient approach for determining the unbinding pathway and binding affinity to the SARS-CoV-2 Mpro of small molecule inhibitors. The accuracy of US is in the same range as the linear interaction energy (LIE) and fast pulling of ligand...

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Detalles Bibliográficos
Autores principales:	Tam, Nguyen Minh, Nguyen, Trung Hai, Ngan, Vu Thi, Tung, Nguyen Thanh, Ngo, Son Tung
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8790385/ https://www.ncbi.nlm.nih.gov/pubmed/35116157 http://dx.doi.org/10.1098/rsos.211480

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