利用半经验分子轨道理论预测GTP酶活性。
Prediction of the GTPase activities by using the semiempirical molecular orbital theory.
作者信息
Kinoshita H, Shimizu K
机构信息
Department of Biotechnology, University of Tokyo, Japan.
出版信息
Bioorg Med Chem Lett. 1998 May 5;8(9):1083-8. doi: 10.1016/s0960-894x(98)00164-4.
PMID:9871712
Abstract
Assuming that substrate-assisted catalysis is the mechanism of GTP hydrolysis for ras p21 and other GTP-binding proteins, we used the PM3 semiempirical molecular orbital method to predict from the calculated reaction profiles of GTP hydrolysis reactions the changes in GTPase activities caused by mutations. We succeeded in making qualitative predictions for mutants.
摘要
假设底物辅助催化是ras p21和其他GTP结合蛋白水解GTP的机制，我们使用PM3半经验分子轨道方法，根据GTP水解反应的计算反应历程预测突变引起的GTP酶活性变化。我们成功地对突变体做出了定性预测。
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