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

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. © 1993 John Wiley & Sons, Inc.

[1]  J. V. Eerden,et al.  Molecular dynamics of 18-crown-6 complexes with alkali-metal cations: calculation of relative free energies of complexation , 1988 .

[2]  Michael H. Mazor,et al.  Molecular recognition in nonaqueous solvent. 2. Structural and thermodynamic analysis of cationic selectivity of 18-crown-6 in methanol , 1990 .

[3]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[4]  S. Lifson,et al.  Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals. , 1974, Journal of the American Chemical Society.

[5]  T. Lybrand,et al.  Molecular recognition in nonaqueous solvents: sodium ion, potassium ion, and 18-crown-6 in methanol , 1989 .

[6]  P. Kollman,et al.  An all atom force field for simulations of proteins and nucleic acids , 1986, Journal of computational chemistry.

[7]  Olga Kennard,et al.  Systematic analysis of structural data as a research technique in organic chemistry , 1983 .

[8]  K. M. Doxsee,et al.  Unusual coordination number and geometry in a potassium 18-crown-6 complex , 1992 .

[9]  Peter A. Kollman,et al.  Conformational sampling and ensemble generation by molecular dynamics simulations: 18‐Crown‐6 as a test case , 1992 .

[10]  T. P. Straatsma,et al.  Treatment of rotational isomers in free energy calculations. II. Molecular dynamics simulation study of 18‐crown‐6 in aqueous solution as an example of systems with large numbers of rotational isomeric states , 1989 .

[11]  E. Boek,et al.  Molecular-dynamics simulations of interfaces between water and crystalline urea , 1992 .

[12]  Peter A. Kollman,et al.  A molecular-mechanics study of 18-crown-6 and its alkali complexes: an analysis of structural flexibility, ligand specificity, and the macrocyclic effect , 1982 .

[13]  P. Kollman,et al.  Free energy of association of the 18-crown-6:K+ complex in water: a molecular dynamics simulation , 1990 .

[14]  C. Ratcliffe,et al.  A molecular merry-go-round: motion of the large macrocyclic molecule 18-crown-6 in its solid complexes studied by deuterium NMR , 1992 .

[15]  Charles J. Pedersen,et al.  Cyclic polyethers and their complexes with metal salts , 1967 .