book part or chapter
Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations
2001
Theoretical Biochemistry: Processes and Properties of Biological Systems
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)]
Type
book part or chapter
Author(s)
Carloni, Paolo
Date Issued
2001
Publisher
Publisher place
Amsterdam
Published in
Theoretical Biochemistry: Processes and Properties of Biological Systems
Start page
215
End page
251
Series title/Series vol.
Theoretical and Computational Chemistry; 9
Written at
EPFL
EPFL units
Available on Infoscience
February 27, 2006
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