| N－（乙酰甘氨酰基）－蛋氨酸亚砜酰亚胺甲酯的构象研究 |
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| 引用本文： | 赵邦蓉,鲁小松,王俊梅,叶学其,鲁崇贤.N－（乙酰甘氨酰基）－蛋氨酸亚砜酰亚胺甲酯的构象研究[J].北京化工大学学报(自然科学版),1996(4). |
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| 作者姓名： | 赵邦蓉 鲁小松 王俊梅 叶学其 鲁崇贤 |
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| 作者单位： | 北京化工大学，中国科学院物理所，中国科学院研究生院 |
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| 摘 要： | 主要探讨了Ｎ－（乙酰甘氨酰基）－蛋氨酸亚砜酰亚胺甲酯的构象和电荷分布．采用分子动力学（ＭＤ）方法对其构象作了分析研究．其中有四个能量低于２０Ｊ／ｍｏｌ的构象是Ｌ．Ｒ，Ｌ．Ｓ，Ｌ．Ｓ和Ｄ．Ｓ．并用量子化学方法（ＡＭ１）进行了计算．得到了分子中重原子的电荷分布等．
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| 关 键 词： | 亚砜酰亚胺 蛋氨酸亚砜酰亚胺 构象分析 MD模拟计算 |
Study of the Spatial Characters of the Conformers of N-acetylglcineamy-methionine Sulfoximine Methyl Ester |
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| Zhao Bongrong,Lu Xiaosong,Wang Junmei,Ye Xueqi,Lu Chongxian.Study of the Spatial Characters of the Conformers of N-acetylglcineamy-methionine Sulfoximine Methyl Ester[J].Journal of Beijing University of Chemical Technology,1996(4). |
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| Authors: | Zhao Bongrong Lu Xiaosong Wang Junmei Ye Xueqi Lu Chongxian |
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| Abstract: | In this paper, molecular dynamics simulation and systematic comformahon search of N-acetylglcincamy methionine sulfoximinc methyl ester have been performed to explore a set of low energy comformations. There are four conformers energy lower than 20J/mol, and the spatial characters arc L.R, L.S, L.S and D.S respectively. The lowest comformer has been calculated using quantum chemical method AMI.Atomic charge distribution have been determined. |
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| Keywords: | sulfoximine methionine sulfoximine conformational analysis MD simulated calculation |
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