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

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6 Author(s)
Morokuma, K. ; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA ; Musaev, D.G. ; Vreven, T. ; Basch, H.
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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.

Note: The Institute of Electrical and Electronics Engineers, Incorporated is distributing this Article with permission of the International Business Machines Corporation (IBM) who is the exclusive owner. The recipient of this Article may not assign, sublicense, lease, rent or otherwise transfer, reproduce, prepare derivative works, publicly display or perform, or distribute the Article.  

Published in:

IBM Journal of Research and Development  (Volume:45 ,  Issue: 3.4 )

Date of Publication:

May 2001

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