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.
|Titolo:||Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions RID G-3759-2011|
|Autori:||Colombo MC; Guidoni L; Laio A; Magistrato A; Maurer P; Piana S; Rohrig U; Spiegel K; Sulpizi M; VandeVondele J; Zumstein M; Rothlisberger U|
|Data di pubblicazione:||2002|
|Digital Object Identifier (DOI):||10.2533/000942902777680865|
|Appare nelle tipologie:||1.1 Journal article|