Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

Alejandro Crespo; Marcelo A Martí; Darío A Estrin; Adrian E Roitberg

doi:10.1021/ja0452830

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

J Am Chem Soc. 2005 May 18;127(19):6940-1. doi: 10.1021/ja0452830.

Authors

Alejandro Crespo¹, Marcelo A Martí, Darío A Estrin, Adrian E Roitberg

Affiliation

¹ Departamento de Química Inorgánica, Analítica y Química-Física and INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria - Pab II, C1428EHA, Buenos Aires, Argentina.

PMID: 15884923
DOI: 10.1021/ja0452830

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Chorismate Mutase / chemistry*
Chorismate Mutase / metabolism
Chorismic Acid / chemistry
Chorismic Acid / metabolism
Cyclohexanecarboxylic Acids / chemistry
Cyclohexanecarboxylic Acids / metabolism
Cyclohexenes
Quantum Theory
Thermodynamics

Substances

Cyclohexanecarboxylic Acids
Cyclohexenes
Chorismate Mutase
Chorismic Acid
prephenic acid