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Pharmacophore Oriented MP2 Characterization of Charge Distribution for Anti-SARS-CoV-2 Inhibitor Nirmatrelvir

Quantum mechanical second order Møller–Plesset (MP2) perturbation theory and density functional theory (DFT) Becke, 3-parameter, Lee-Yang-Parr (B3LYP) and Minnesota 2006 local functional (M06L) calculations were performed to optimize structure of nirmatrelvir and compute the Merz-Kollman electrostat...

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Detalles Bibliográficos
Autores principales:	Liu, Yuemin, Ma, Rulong, Fan, Huajun, Johnson, Bruce R., Briggs, James M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10228204/ https://www.ncbi.nlm.nih.gov/pubmed/37313328 http://dx.doi.org/10.1016/j.molstruc.2023.135871

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