VB/MM Protein Landscapes: A Study of the SN2 Reaction in Haloalkane Dehalogenase†
作者： Avital Sharir-Ivry , Tamar Shnerb , Marek Štrajbl , Avital Shurki
DOI: 10.1021/JP905143D
关键词:
摘要: QM/MM methods are widely used for studies of reaction mechanisms in water and protein environments. Recently, we have developed the VB/MM method which QM part is implemented by ab initio valence bond (VB) method. Here, report on further improvement makes it possible to use reactivity systems where MM parts connected covalent bonds followed first VB study proteins. We a simple link atom scheme treat boundary interactions. tested performance treatment combination with an SN2 found be sufficiently accurate. then haloalkane dehalogenase (DhlA). show that predicted barrier heights good agreement estimated experimental values, thereby validating Finally, analyze energetics terms contributions VB...
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