Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes

K. Morokuma, D. G. Musaev, T. Vreven, H. Basch, M. Torrent, D. V. Khoroshun

Research output: Contribution to journalArticlepeer-review

62 Scopus citations


Electronic structure theory, which in recent years has been actively and effectively applied to the modeling of chemical reactions involving transition-metal complexes, is now also being applied to the modeling of biological processes involving metalloenzymes. In the first part of this paper, we review our recent electronic structure studies using relatively simple models of two metalloenzymes-methane monooxygenase and ribonucleotide reductase. In the second part of the paper, we review a new hybrid theoretical method we have developed for modeling the reactivities of large molecular systems. We describe the limitations of these models and indicate how they may be further improved to reliably model the reactivities of complicated metalloenzymes.

Original languageEnglish
Pages (from-to)367-395
Number of pages29
JournalIBM Journal of Research and Development
Issue number3-4
StatePublished - 2001
Externally publishedYes


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