Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations
Carloni, Paolo; Rothlisberger, Ursula
2001

Résumé

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)]

Détails

Titre Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations
Auteur(s) Carloni, Paolo ; Rothlisberger, Ursula
Publié dans Theoretical Biochemistry: Processes and Properties of Biological Systems
Série Theoretical and Computational Chemistry, 9
Pages 215-251
Date 2001
Editeur Amsterdam, Elsevier
DOI https://doi.org/10.1016/S1380-7323(01)80007-8
Laboratoires LCBC
Le document apparaît dans Production scientifique et compétences > SB - Faculté des sciences de base > ISIC - Institut des sciences et ingénierie chimiques > LCBC - Laboratoire de chimie et biochimie computationnelles
Travail produit à l'EPFL
Chapitres de livre
Publié
Date de création de la notice 2006-02-27

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