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Computational approaches: reaction trajectories, structures, and atomic motions. Enzyme reactions and proficiency.

作者信息

Bruice Thomas C

机构信息

Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106-9510, USA.

出版信息

Chem Rev. 2006 Aug;106(8):3119-39. doi: 10.1021/cr050283j.

DOI:10.1021/cr050283j
PMID:16895321
Abstract
摘要

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Computational approaches: reaction trajectories, structures, and atomic motions. Enzyme reactions and proficiency.计算方法：反应轨迹、结构与原子运动。酶促反应与效能。
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Kemp elimination catalysts by computational enzyme design.通过计算酶设计获得的肯普消除催化剂。
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Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis.探索酶动力学与催化作用之间关系的计算和理论方法。
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Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.酶反应从头算量子力学/分子力学建模中的并行迭代反应路径优化
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Modelling enzyme reaction mechanisms, specificity and catalysis.模拟酶反应机制、特异性和催化作用。
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How enzymes work: analysis by modern rate theory and computer simulations.酶的作用方式：基于现代速率理论和计算机模拟的分析
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