INVESTIGADORES
ESTRIN Dario Ariel
artículos
Título:
Multiple-Steering QM-MM Calculation of the Free Energy Profile in Chorismate Mutase
Autor/es:
A. CRESPO; M. A. MARTI; D. A. ESTRIN; A. E. ROITBERG
Revista:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Editorial:
American Chemical Society
Referencias:
Lugar: Columbus, OH, USA; Año: 2005 vol. 127 p. 6940 - 6941
ISSN:
0002-7863
Resumen:
A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM-MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example.
