Transition-state structural refinement with GRACE and CHARMM: Realistic modelling of lactate dehydrogenase using a combined quantum/classical method

被引：55

作者：

Moliner, V ^{[1
]}

Turner, AJ ^{[1
]}

Williams, IH ^{[1
]}

机构：

[1] UNIV BATH,SCH CHEM,BATH BA2 7AY,AVON,ENGLAND

来源：

CHEMICAL COMMUNICATIONS | 1997年 / 14期

关键词：

D O I：

10.1039/a702600e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A transition structure for reduction of pyruvate catalysed by lactate dehydrogenase is refined and characterised in hybrid quantum mechanical/molecular mechanical (AM1/CHARMM) calculations involving a fully flexible active-site region by means of a novel procedure (GRACE), and is remarkably similar to that calculated in vacuo.

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页码：1271 / 1272

页数：2

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