Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database
نویسندگان
چکیده
Complexes of 18-crown-6 with alkali-metal cations (Na', K', and Rb'), urea, and the uncomplexed crown ether were studied in V ~ C U O with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns) was compared with information from the Cambridge Structural Database. Despite the differences in condition between the simulations and the solid state, a number of interesting similarities are observed.
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ورودعنوان ژورنال:
- Journal of Computational Chemistry
دوره 14 شماره
صفحات -
تاریخ انتشار 1993