作者
Alejandro Crespo, Marcelo A Martí, Darío A Estrin, Adrian E Roitberg
发表日期
2005/5/18
期刊
Journal of the American Chemical Society
卷号
127
期号
19
页码范围
6940-6941
出版商
American Chemical Society
简介
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.
引用总数
2005200620072008200920102011201220132014201520162017201820192020202120222023191013101011899445384464
学术搜索中的文章
A Crespo, MA Martí, DA Estrin, AE Roitberg - Journal of the American Chemical Society, 2005