Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
Details
Serval ID
serval:BIB_F5AC8E142A89
Type
Article: article from journal or magazin.
Collection
Publications
Institution
Title
Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
Journal
CHIMIA
ISSN
0009-4293 (Print)
Publication state
Published
Issued date
2002
Volume
56
Number
1
Pages
13-19
Language
english
Abstract
First-principles molecular dynamics (Car-Parrinello) simulations based on density functional theory have emerged as a powerful too[ for the study of physical, chemical and biological 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 mechanical-molecular mechanical (QM/MM) hybrid scheme, the system size can be enlarged further. Such an approach is especially attractive for the in situ investigation of chemical reactions that occur in a complex and heterogeneous environment. Here, we review some recent applications of hybrid Car-Parrinello simulations of chemical and biological systems as illustrative examples of the current potential and limitations of this promising novel technique.
Keywords
Car-Parrinello first-principles molecular dynamics computational chemistry, enantioselective catalysis, enzymatic reactions, QM/MM simulations
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Create date
30/10/2015 10:59
Last modification date
20/08/2019 17:22