高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (12): 2345.

• 研究论文 • 上一篇    下一篇

原子-键电负性均衡方法融合进分子力场(ABEEM/MM)应用于蛋白质分子(Crambin)模拟

张强,杨忠志   

  1. 辽宁师范大学化学系,大连116029
  • 收稿日期:2005-07-05 出版日期:1905-03-14 发布日期:1905-03-14
  • 通讯作者: 杨忠志(1940年出生)，男，教授，博士生导师，主要从事理论与计算化学研究.E-mail:zzyang@lnnu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号：20373021,20073018)资助.

Application of the ABEEM/MM Model to Simulate Molecule of Protein(Crambin)

ZHANG Qiang, YANG Zhong-Zhi*   

  1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China
  • Received:2005-07-05 Online:1905-03-14 Published:1905-03-14
  • Contact: YANG Zhong-Zhi;E-mail:zzyang@lnnu.edu.cn

被引次数

37

摘要：

立应用于多肽和蛋白质模拟的ABEEM/MM浮动电荷力场.利用该模型和参数，对实际蛋白质分子Crambin(植物种子中的一种小的蛋白质)进行模拟，得到了满意的结果，为其更广泛的应用开辟了道路.

关键词: 原子-键电负性均衡方法;分子力场;Crambin, 原子-键电负性均衡方法, 分子力场, Crambin

Abstract:

The ABEEM/MM model(atom-bond electronegativity equalization method fused into molecular mechanics) is built for protein. The Lennard-Jones and torsional parameters were optimized to be consistent with the ABEEM/MM fluctuating charge electrostatic potential. The ABEEM/MM fluctuating charge model reproduces both the peptide conformational energies and structures with a satisfactory accuracy but in a low computer cost. We applied it to a reaslistic protein(crambin) to test our model and the parameters. The results of energy minimizations of crambin demonstrate that using our model can obtain more reasonable structural properties than using other force fields listed in this letter comparing with experimental crystal data.

Key words: Atom-bond electronegativity equalization method(ABEEM); Molecular mechanics(MM); Crambin, Atom-bond electronegativity equalization method(ABEEM), Molecular mechanics(MM), Crambin

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