Molecular dynamics simulations of β-cyclodextrin-aziadamantane complexes in water

被引：35

作者：

Sellner, Bernhard ^{[1
]}

Zifferer, Gerhard ^{[1
]}

Kornherr, Andreas ^{[2
]}

Krois, Daniel ^{[3
]}

Brinker, Udo H. ^{[3
]}

机构：

[1] Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria

[2] Mondi Business Paper Serv AG, A-3363 Ulmerfeld Hausmening, Austria

[3] Univ Vienna, Inst Organ Chem, A-1090 Vienna, Austria

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 03期

关键词：

D O I：

10.1021/jp075493+

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Force-field-based atomistic simulations of host-guest supramolecular complexes between beta-cyclodextrin and several aziadamantane derivatives have been analyzed with respect to relative orientation and interaction energies, explicitly considering solvent (water) molecules. For each case, the calculations revealed two stable orientations of the guest within the host that are different in interaction energy. Fluctuation of and correlation between characteristic properties were analyzed. Among other things, it turned out that orientation angle and inclusion depth are clearly correlated. In addition, for the unsubstituted aziadamantane, the enthalpy of complex formation was calculated and compared to experimental results.

引用

页码：710 / 714

页数：5

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