Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations

A review with 184 refs. The authors review the principles of the Car-Parrinello method for ab initio mol. dynamics (AIMD) simulations by first outlining the foundations of the method based on d. functional theory, plane wave basis sets and pseudopotentials. Next they outline the approaches of AIMD to modeling of biol. systems with an emphasis on enzymes. Finally they provide an outlook for future directions for the investigation of enzymes and other classes of biomols. [on SciFinder (R)]