Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
DOI:
https://doi.org/10.2533/000942902777680865Keywords:
Car-parrinello first-principles molecular dynamics, Computational chemistry, Enantioselective catalysis, Enzymatic reactions, Qm/mm simulationsAbstract
First-principles molecular dynamics (Car-Parrinello) simulations based on density functional theory have emerged as a powerful tool 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.Downloads
Published
2002-01-01
Issue
Section
Scientific Articles
License
Copyright (c) 2002 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
How to Cite
[1]
Chimia 2002, 56, 13, DOI: 10.2533/000942902777680865.