Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions

A review. First-principles mol. dynamics (Car-Parrinello) simulations based on d. functional theory have emerged as a powerful tool for the study of phys., chem. and biol. systems. At present, using parallel computers, systems of a few hundreds of atoms can be routinely investigated. By extending this method to a mixed quantum mech. - mol. mech. (QM/MM) hybrid scheme, the system size can be enlarged further. Such an approach is esp. attractive for the in situ investigation of chem. reactions that occur in a complex and heterogeneous environment. Here, we review some recent applications of hybrid Car-Parrinello simulations of chem. and biol. systems as illustrative examples of the current potential and limitations of this promising novel technique. [on SciFinder (R)]

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Chimia, 56, 1-2, 13-19

 Record created 2006-02-27, last modified 2020-10-28

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