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...

Descripción completa

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

Internet

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

Ejemplares similares