ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Several analogs of valinomycin have been simulated. These are analogs obtained by changing the configuration of the amino acid and hydroxy acid residues one at a time. Nonbonded interactions have been calculated for three conformations of each analog. The electrostatic and polarization contributions to the energy are conformation selective, whereas the Pauli repulsion is the only component which is isomer selective. For the ring chirality considered here the analog of valinomycin having all the three L-valyl residues replaced by D-valyl residues is predicted to be frozen in a “top open” conformation.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560150505