ISSN:
0066-426X
Source:
Annual Reviews Electronic Back Volume Collection 1932-2001ff
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
We describe large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First, technical aspects of the methodology are reviewed, including the hybrid density functional theory (DFT) methods that are typically employed for the QM aspect of the calculations, and various approaches to defining the interface between the QM and MM regions in QM/MM approaches. The modeling of the enzymatic catalytic cycle for three examplesĐ??methane monooxygenase, cytochrome P450, and triose phosphate isomeraseĐ??are discussed in some depth, followed by a brief summary of other systems that have been investigated by ab initio methods over the past several years. Finally, a discussion of the qualitative and quantitative conclusions concerning enzymatic catalysis that are available from modern ab initio approaches is presented, followed by a conclusion briefly summarizing future prospects.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1146/annurev.physchem.55.091602.094410
