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 language | English (US) |
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Pages (from-to) | 1504-1510 |
Number of pages | 7 |
Journal | Acta Chimica Sinica |
Volume | 58 |
Issue number | 12 |
State | Published - Dec 1 2000 |
Keywords
- Alcohol dehydrogenase
- Combined QM/MM
- Molecular orbital-valence bond (MOVB)
- Orotidine 5′-monophosphate decarboxylase