Recent development and applications of combined QM/MM methods

Yi Rong Mo, Cristobal Alhambra, Jiali Gao

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Combined quantum mechanism and molecular mechanism (QM/MM) has gained increased use in the study of chemical reactions in solution and in enzymes. In this method, a large molecular system is partitioned into a quantum mechanical region and a molecular mechanical region, such that only a small part of the system is treated explicitly by quantum mechanics, but still retains the effects of the surrounding environment. Consequently, combined QM/MM methods take advantage of the accuracy of quantum mechanics and computational efficiency of molecular mechanics. In this paper, we describe recent progresses in the development of novel combined QM/MM techniques, and summarize results of several applications to condensed phase chemistry and enzymology.

Original languageEnglish (US)
Pages (from-to)1504-1510
Number of pages7
JournalActa Chimica Sinica
Volume58
Issue number12
StatePublished - Dec 1 2000

Keywords

  • Alcohol dehydrogenase
  • Combined QM/MM
  • Molecular orbital-valence bond (MOVB)
  • Orotidine 5′-monophosphate decarboxylase

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