TY - JOUR
T1 - 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
AU - Leuwerink, F.T.H.
AU - Harkema, S.
AU - Briels, W.J.
AU - Feil, D.
PY - 1993
Y1 - 1993
N2 - Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo 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.
AB - Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo 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.
U2 - 10.1002/jcc.540140804
DO - 10.1002/jcc.540140804
M3 - Article
VL - 8
SP - 899
EP - 906
JO - Journal of computational chemistry
JF - Journal of computational chemistry
SN - 0192-8651
IS - 14
ER -