Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase

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 enzy...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of the American Chemical Society 2005-05, Vol.127 (19), p.6940-6941
Hauptverfasser:	Crespo, Alejandro, Martí, Marcelo A, Estrin, Darío A, Roitberg, Adrian E
Format:	Artikel
Sprache:	eng
Schlagworte:	Biological and medical sciences Chorismate Mutase - chemistry Chorismate Mutase - metabolism Chorismic Acid - chemistry Chorismic Acid - metabolism Cyclohexanecarboxylic Acids - chemistry Cyclohexanecarboxylic Acids - metabolism Cyclohexenes Fundamental and applied biological sciences. Psychology Mechanisms. Catalysis. Electron transfer. Models Molecular biophysics Physical chemistry in biology Quantum Theory Thermodynamics
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	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.
ISSN:	0002-7863 1520-5126
DOI:	10.1021/ja0452830