Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions

Authors

  • Maria Carola Colombo
  • Martin Zumstein
  • Joost VandeVondele
  • Marialore Sulpizi
  • Katrin Spiegel
  • Ute Röhrig
  • Stefano Piana
  • Patrick Maurer
  • Alessandra Magistrato
  • Alessandro Laio
  • Leonardo Guidoni
  • Ursula Röthlisberger

DOI:

https://doi.org/10.2533/000942902777680865

Keywords:

Car-parrinello first-principles molecular dynamics, Computational chemistry, Enantioselective catalysis, Enzymatic reactions, Qm/mm simulations

Abstract

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.

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Published

2002-01-01

How to Cite

[1]
M. C. Colombo, M. Zumstein, J. VandeVondele, M. Sulpizi, K. Spiegel, U. Röhrig, S. Piana, P. Maurer, A. Magistrato, A. Laio, L. Guidoni, U. Röthlisberger, Chimia 2002, 56, 13, DOI: 10.2533/000942902777680865.

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Section

Scientific Articles