Theoretical Study on the Mechanism of the Acylate Reaction of β-Lactamase

Autor:	Weijun Fang, Yi-De Qin, Ren-hui Zheng, Wen-mei Wei, Yan-Li Xu, Tingting Zhao
Rok vydání:	2021
Předmět:	Chemistry General Chemical Engineering Thermodynamics General Chemistry Article Gibbs free energy symbols.namesake Mechanism (philosophy) symbols Cluster (physics) Density functional theory Solvent effects QD1-999
Zdroj:	ACS Omega, Vol 6, Iss 19, Pp 12598-12604 (2021) ACS Omega
ISSN:	2470-1343
DOI:	10.1021/acsomega.1c00592
Popis:	Using density functional theory and a cluster approach, we study the reaction potential surface and compute Gibbs free energies for the acylate reaction of β-lactamase with penicillin G, where the solvent effect is important and taken into consideration. Two reaction paths are investigated: one is a multi-step process with a rate-limit energy barrier of 19.1 kcal/mol, which is relatively small, and the reaction can easily occur; the other is a one-step process with a barrier of 45.0 kcal/mol, which is large and thus makes the reaction hard to occur. The reason why the two paths have different barriers is explained.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::249a9c2f6b5e2b19b01265e39e1d8f93 https://doi.org/10.1021/acsomega.1c00592 Zobrazit plný text záznamu