Open AccessHybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
Author(s) -
Maria Colombo,
Leonardo Guidoni,
Alessandro Laio,
Alessandra Magistrato,
Patrick Maurer,
Stefano Piana,
Ute F. Röhrig,
Katrin Spiegel,
Marialore Sulpizi,
Joost VandeVondele,
Martin Zumstein,
Ursula Röthlisberger
Publication year - 2002
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/000942902777680865
Subject(s) - molecular dynamics , qm/mm , density functional theory , quantum chemical , nanotechnology , computational chemistry , chemistry , materials science , molecule , organic chemistry
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