[1]殷开梁,陈正隆.真空条件下β -环糊精和对甲酚包结过程的分子动力学模拟[J].常州大学学报(自然科学版),2000,(04):27-29.
　YIN Kai -liang,Cheng -Lung Chen.Molecular Dynamics Simulation of Binding Process of β -cyclodextr in and p -cresol in Vacuum[J].Journal of Changzhou University(Natural Science Edition),2000,(04):27-29.
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真空条件下β -环糊精和对甲酚包结过程的分子动力学模拟()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2000年04期
页码:
27-29
栏目:
出版日期:
2000-12-25

文章信息/Info

Title:
Molecular Dynamics Simulation of Binding Process of β -cyclodextr in and p -cresol in Vacuum
作者:
殷开梁1 ;  陈正隆2
1.江苏石油化工学院化学工程系, 江苏 常州 213016;2.台湾中山大学化学系, 台湾高雄80424
Author(s):
YIN Kai -liang 1 ;  Cheng -Lung Chen 2
1 .Department of Chemical Engineering , Jiangsu Inst itute of Pet rochemical Technology , Changzhou 213016 , China ;2 .Department of Chemist ry , National Sun Yat -Sen University , Kaohsiung 80424 , Taiwan
关键词:
β -环糊精; 对甲酚; 包结作用; 分子动力学模拟; 范德华作用
Keywords:
β -cyclodext rin ; p -cresol ; binding ; molecular dynamics simulation ; van der Waals interaction
分类号:
O 6 -04
文献标志码:
A
摘要:
报道了真空状态下主体β -环糊精和客体对甲酚在两种不同起始状态下发生包结作用过程的分子动力学模拟结果。研究 表明, 真空状态下主体β -环糊精和客体对甲酚能发生包结作用, 且因主客体间的范德华作用使得包结过程中甲酚的甲基总是 先进入环糊精的腔内, 这些和水溶液中的NM R 研究的结果完全一致。
Abstract:
In this paper we report the results of molecular dynamics simulation of the binding process of host β -cyclodex trin and guest p -cresol started from tw o different ini tial states in vacuum .The study show s that the binding interaction due to the van der Waals interact ions between the host and guest molecules and the phenol methyl group always inserted into the CD cavity first .These entirely agreed wi th that obtained by NMR studies of the same sy stem in aqueous solution .

参考文献/References:

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[4] Gelb R I , S chw artz L M , Cardelino B, et al.Binding Mechanisms in Cyclohexaamylose Complex [J] .J Am Chem Soc, 1981 , 103 : 1 750 -1 757.
[5] Casu B , Reggiani M , Gallo G G , et al.Conformation of O - methylated Amylose and Cyclodextrins [J] .Tet rahedron , 1968 , 24 :803 -821.
[6] Grigera J R, Caff arena E R, de Rosa S .Com put er Simulat ion of the Cyclodext rin -phenylalanine Complex [J] .Carbohyd r Res , 1998 , 310 :253 -259.
[7] Kit agaw a M , Hoshi H , Saku rai M , et al.A Molecular Orbital Study of Cyclodext rin Inclusion Complexes .I .The Calculation of the Dipole Moment s of α-cyclodext rin -aromatic Guest Complexes [J] .Bull Chem Soc Jpn, 1988 , 61 :4 225 -4 229.
[8] Matsui Y .Molecular Mechanical Calculat ion on Cyclodext rin Inclusion Complexes .I .The Stucture of α-cyclodex trin Complexes Estimated by van der Waals Int eraction Energy Calculation [J] . Bull Chem Soc Jpn , 1982 , 55 (4):1 246 -1 249.
[9] 殷开梁, 徐端钧, 徐元植.2 , 3 , 6 -三甲氧基β -环糊精与取 代苯酚包结作用的1H NMR 研究[J] .波谱学杂志, 1999 , 16 (6):559 -562.
[10] 殷开梁, 刘加庚, 徐端钧.β -环糊精和甲酚包结体动态结构 及平衡常数的NM R 研究[J] .无机化学学报, 2000 , 16 (1):147 -150.
[11] Rappé A K, Casew it C J , Colw ell K S , et al.The Universal Force Field Used by the Calculation of the Molecular Dynamics Simulations [J] .J Am Chem Soc, 1992 , 114 :10 024 -10 035.
[12] Inoue Y , Okuda T , Miyata Y , et al.NMR S tudies of Cycloamylose Inclusion -complexes w ith p -substi tuted Phenols [J] .Carbohydr Res , 1984 , 125 :65 -76.

相似文献/References:

[1]殷开梁.水溶液中环糊精和二取代苯包结过程热力学的可见光谱研究[J].常州大学学报(自然科学版),2002,(03):19.
　YIN Kai -liang.Visible Spectrum Study on Thermodynami cs of the Binding Process of Cyclodextrin and Di -substituted Benzene in Aqueous Solution[J].Journal of Changzhou University(Natural Science Edition),2002,(04):19.

备注/Memo

备注/Memo:
作者简介:殷开梁(1965 -), 男, 江苏泰兴人, 硕士, 主要从事超分子化学和计算化学方面的研究。
更新日期/Last Update: 2000-12-25