| Literature DB >> 15884923 |
Alejandro Crespo1, Marcelo A Martí, Darío A Estrin, Adrian E Roitberg.
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.Entities:
Mesh：
Substances：
Year: 2005 PMID： 15884923 DOI： 10.1021/ja0452830
Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419