Yin Kailiang, Xia Qing, Xu Duanjun, Chen Chenglung. Constrain Molecular Dynamics Simulation of 1:1 Inclusion of β-cyclodextrin and p-cresol in Nanodrip and Vacuum Systems[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 711-716. doi: 10.1088/1674-0068/17/6/711-716
Citation: Yin Kailiang, Xia Qing, Xu Duanjun, Chen Chenglung. Constrain Molecular Dynamics Simulation of 1:1 Inclusion of β-cyclodextrin and p-cresol in Nanodrip and Vacuum Systems[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 711-716. doi: 10.1088/1674-0068/17/6/711-716

Constrain Molecular Dynamics Simulation of 1:1 Inclusion of β-cyclodextrin and p-cresol in Nanodrip and Vacuum Systems

doi: 10.1088/1674-0068/17/6/711-716
Funds:  Project supported by the National Natural Science Foundation of China (29973036).
  • Received Date: 2003-09-08
  • Two systems of 1: 1 inclusion of host β-cyclodextrin and guest p-cresol in nano-drip including 427 H2O molecules and in vacuum have been studied by the constrain molecular dynamics simulation technique with pcff force field and Rattle bond algorithm. The analysis on the dynamic structure of inclusion and radial distribution function of several kinds of oxygen atoms shows that the CD inclusion was stable during the simulation time period in two systems and none of water molecule was found to move into the CD cavity in the drip within 200 ps which conformed the hydrophobic property of CD cavity. In the drip,an obvious hydration caused by H-bonding existing in the CD hydrophilic outsides was observed,and it agreed well with the CD properties. The obvious H-bonding interactions existing between phenyl hydroxyl and water molecules in the drip and between phenyl hydroxyl and CD cavity in vacuum made the guest molecule insert into the CD cavity shallower in drip case than in vacuum case. It was concluded that the constrain molecular dynamics simulation technique can be used to investigate the dynamic behavior of CD aqueous solution.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Constrain Molecular Dynamics Simulation of 1:1 Inclusion of β-cyclodextrin and p-cresol in Nanodrip and Vacuum Systems

doi: 10.1088/1674-0068/17/6/711-716
Funds:  Project supported by the National Natural Science Foundation of China (29973036).

Abstract: Two systems of 1: 1 inclusion of host β-cyclodextrin and guest p-cresol in nano-drip including 427 H2O molecules and in vacuum have been studied by the constrain molecular dynamics simulation technique with pcff force field and Rattle bond algorithm. The analysis on the dynamic structure of inclusion and radial distribution function of several kinds of oxygen atoms shows that the CD inclusion was stable during the simulation time period in two systems and none of water molecule was found to move into the CD cavity in the drip within 200 ps which conformed the hydrophobic property of CD cavity. In the drip,an obvious hydration caused by H-bonding existing in the CD hydrophilic outsides was observed,and it agreed well with the CD properties. The obvious H-bonding interactions existing between phenyl hydroxyl and water molecules in the drip and between phenyl hydroxyl and CD cavity in vacuum made the guest molecule insert into the CD cavity shallower in drip case than in vacuum case. It was concluded that the constrain molecular dynamics simulation technique can be used to investigate the dynamic behavior of CD aqueous solution.

Yin Kailiang, Xia Qing, Xu Duanjun, Chen Chenglung. Constrain Molecular Dynamics Simulation of 1:1 Inclusion of β-cyclodextrin and p-cresol in Nanodrip and Vacuum Systems[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 711-716. doi: 10.1088/1674-0068/17/6/711-716
Citation: Yin Kailiang, Xia Qing, Xu Duanjun, Chen Chenglung. Constrain Molecular Dynamics Simulation of 1:1 Inclusion of β-cyclodextrin and p-cresol in Nanodrip and Vacuum Systems[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 711-716. doi: 10.1088/1674-0068/17/6/711-716

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