范德瓦尔斯力
乙酰胆碱酯酶
神经毒剂
机制(生物学)
基质(水族馆)
化学
航程(航空)
计算化学
立体化学
纳米技术
计算机科学
材料科学
酶
物理
量子力学
生物化学
生物
分子
有机化学
生态学
复合材料
作者
Tanos C. C. França,Jorge Alberto Valle da Silva,Marcelo C. dos Santos,Samir F. de A. Cavalcante,Kamil Kuča
标识
DOI:10.1016/j.cbi.2023.110619
摘要
The Near Attack Conformation (NAC) approach states that the efficiency of an enzyme-catalyzed reaction depends on the prior attainment of optimal conditions for substrate atom organization and positioning for bond formation. These conditions are prerequisites for the transition state (TS) in which the involved atoms are within the van der Waals range of contact and positioned at an angle similar to that achieved after bond formation. The successful application of this approach to investigate the reactivation mechanism of acetylcholinesterase inhibited by nerve agents has contributed to a better understanding of this mechanism and demonstrated consistent corroboration with experimental data. In this article, we summarize the accomplishments achieved thus far and outline future perspectives.
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