P450 enzymes: Their structure, reactivity, and selectivity - Modeled by QM/MM calculations

Sason Shaik, Shimrit Cohen, Yong Wang, Hui Chen, Devesh Kumar*, Walter Thiel

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

919 Scopus citations

Abstract

A study was conducted to demonstrate that the structure, reactivity, and selectivity of P450 enzymes were modeled by quantum mechanical/molecular mechanical (QM/MM) calculations. Combined (QM/MM) theory had emerged as one of the most suitable methods for modeling local electronic events in large biomolecular systems and investigate different characteristics of P450 enzymes. The study addressed some of the significant issues relevant to QM/MM studies of such enzymes. It discussed some of the practical issues that arose during QM/MM calculations and introduced notations and conventions. It was revealed that standard QM/MM applications employed a fixed QM/MM partitioning that was defined for all the requirements. The selection of such a method for studying characteristics of enzymes followed the same criteria as in QM investigations.

Original languageEnglish
Pages (from-to)949-1017
Number of pages69
JournalChemical Reviews
Volume110
Issue number2
DOIs
StatePublished - 2010

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