Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
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DOI：
10.1021/ja0452830
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发表时间：
2005-05-18
影响因子：
15
通讯作者：
Roitberg, AE
中科院分区：
文献类型：
--
作者：
Crespo, A;Martí, MA;Roitberg, AE
本文提出了一种新的计算酶促反应自由能分布的方法，该方法采用多转向分子动力学方法，并采用有效的QM-MM密度泛函方法。以枯草芽孢杆菌分支酸酶催化分支酸盐转化为预苯酸盐的反应为例进行了研究。
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 theBacillus subtilisenzyme chorismate mutase has been chosen as an illustrative example.