水准点(测量)
价(化学)
可靠性(半导体)
计算机科学
价键理论
合理设计
生化工程
设计要素和原则
化学
纳米技术
工程类
材料科学
物理
软件工程
热力学
有机化学
分子轨道
地理
功率(物理)
大地测量学
分子
作者
Maria P. Frushicheva,Jie J Cao,Arieh Warshel
出处
期刊:Biochemistry
[American Chemical Society]
日期:2011-04-15
卷期号:50 (18): 3849-3858
被引量:72
摘要
One of the fundamental challenges in biotechnology and biochemistry is the ability to design effective enzymes. Despite recent progress, most of the advances on this front have been made by placing the reacting fragments in the proper places, rather than by optimizing the preorganization of the environment, which is the key factor in enzyme catalysis. Thus, rational improvement of the preorganization would require approaches capable of evaluating reliably the actual catalytic effect. This work considers the catalytic effects in different Kemp eliminases as a benchmark for a computer-aided enzyme design. It is shown that the empirical valence bond provides a powerful screening tool, with significant advantages over current alternative strategies. The insights provided by the empirical valence bond calculations are discussed with an emphasis on the ability to analyze the difference between the linear free energy relationships obtained in solution and those found in the enzymes. We also point out the trade-off between the reliability and speed of the calculations and try to determine what it takes to realize reliable computer-aided screening.
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