【作者】 殷亚星； 解菊；

【Author】 Ya-xing Yin,Ju Xie College of Chemistry and Chemical Engineering,Yangzhou University,Yangzhou 225002,China

【机构】 扬州大学化学化工学院；

【摘要】 <正>The purpose of this paper is to make scientific researches on the inclusion complexation behavior between beta-cyclodextrin and tiny organic molecule(substitude benzene).Quantum calculate and Molecular dynamics simulations were both applied to investigate the energies and thermodynamic propertise of the system in gas phase and in solution respectively.All The complex with stoichiometry is determined as 1:1.Two different orientations were considered in the inclusion process.The driving forces for the molecular recognition,and the geometry of the inclusion complexes were discussed in detail.The orders of complex stability obtained from binding free energy of each complex using different method were in almost agreement.The influence of the pH values on binding free energy was also studied by molecular dynamics.更多还原

【Abstract】 The purpose of this paper is to make scientific researches on the inclusion complexation behavior between beta-cyclodextrin and tiny organic molecule(substitude benzene).Quantum calculate and Molecular dynamics simulations were both applied to investigate the energies and thermodynamic propertise of the system in gas phase and in solution respectively.All The complex with stoichiometry is determined as 1:1.Two different orientations were considered in the inclusion process.The driving forces for the molecular recognition,and the geometry of the inclusion complexes were discussed in detail.The orders of complex stability obtained from binding free energy of each complex using different method were in almost agreement.The influence of the pH values on binding free energy was also studied by molecular dynamics.更多还原