| 甲硫氨酸-脑啡肽的活性位点 |
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| 引用本文： | 计明娟,杨鹏程.甲硫氨酸-脑啡肽的活性位点[J].物理化学学报,2000,16(7):596-600. |
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| 作者姓名： | 计明娟 杨鹏程 |
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| 作者单位： | Graduate School,of University of Science and Technology of China,Beijing 100039 |
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| 基金项目： | 中国科学技术大学研究生院院长基金 |
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| 摘 要： | 用ＡＭ１方法中计算静电势的ＰＭＥＰ子程序了甲硫氨酸－脑啡肽的活性位点。通过计算得到了整个分子的三维空间静电势分布和由静电势导出的各原子的电荷分布。进一步分析，确定模型分子活性位点为酪氨酸残在的叔氨原子和苯酚基、苯丙氨酸残基的苯基及部分氧原子。
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| 关 键 词： | 甲硫氨酸-脑啡肽 静电势分布 电荷分布 活性位点 计算机模拟 |
| 收稿时间： | 1999-09-07 |
| 修稿时间： | 1999-12-06 |
Active Site in Met-enkephalin |
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| Ji Mingjuan,Yang Pengcheng.Active Site in Met-enkephalin[J].Acta Physico-Chimica Sinica,2000,16(7):596-600. |
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| Authors: | Ji Mingjuan Yang Pengcheng |
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| Institution: | Graduate School,of University of Science and Technology of China,Beijing 100039 |
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| Abstract: | The active site of Met enkephalin was studied by calculation of electrostatic potential,using AM1 semi empirical quantum chemistry methed.The results of calculation show that the lowest value of electrostatic potential is near to the position of Tyr amino N and the lowest atomic charge derived from electrostatic potential is also located on that N atom.There are less quantity of charge on phenyl of Tyr.It means that this is a hydrophobic group.These sites interact with receptor by electrostatic and hydrophobic interactions.The results of calculation also show that it is a better and more effective method to study the active site of drugs by electrostatic potential and atomic charges derived from molecular electrostatic potential. |
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| Keywords: | Met enkephalin Electrostatic potential Charges Activity site Computer simulation |
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