Free Energy Analysis of CDK2-Inhibitor Interaction

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (18): 1751-1754. Previous Articles Next Articles

CDK2-抑制剂结合自由能计算

蒋勇军, 曾敏, 周先波, 邹建卫, 俞庆森

浙江大学宁波理工学院分子设计与营养工程市重点实验室, 宁波, 315104

投稿日期:2004-03-23 修回日期:2004-06-29 发布日期:2014-02-17
通讯作者: 蒋勇军,E-mail:yjjiang@nit.net.cn E-mail:yjjiang@nit.net.cn
基金资助:
宁波市博士基金(Nos.2004A610010,2004A610018)资助项目.

Free Energy Analysis of CDK2-Inhibitor Interaction

JIANG Yong-Jun, ZENG Min, ZHOU Xian-Bo, ZOU Jian-Wei, YU Qing-Sen

Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104

Received:2004-03-23 Revised:2004-06-29 Published:2014-02-17

Abstract

The cyclin-dependent kinases play important roles in regulation of the cell cycle. Their inhibitors have entered clinical trials to treat cancer. In the paper, the absolute binding free energy of cyclin-dependent kinase 2 with a potent purine-base inhibitor NU6102 was calculated by molecular dynamics simulation with MM-PBSA/GBSA methods, and reasonable results were obtained. Furthermore, the interaction between CDK2 and NU6102 was evaluated by energy decomposition analysis.

Key words: molecular dynamics, MM-PBSA/GBSA, binding free energy, CDK2, inhibitor

Cite this article

JIANG Yong-Jun, ZENG Min, ZHOU Xian-Bo, ZOU Jian-Wei, YU Qing-Sen. Free Energy Analysis of CDK2-Inhibitor Interaction[J]. Acta Chimica Sinica, 2004, 62(18): 1751-1754.

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CDK2-抑制剂结合自由能计算

Free Energy Analysis of CDK2-Inhibitor Interaction

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