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The molecular mechanics of valinomycin. I. Energy minimization calculations on the uncomplexed ionophore

โœ Scribed by Remo A. Masut; Joseph N. Kushick

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
553 KB
Volume
5
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

We have used energy minimization calculations to study a number of conformations of uncomplexed valinomycin. In certain cases, x-ray diffraction atomic coordinates were used directly as input coordinates, while in other cases, conformations were found by altering the x-ray coordinates prior to minimization. Five calculated conformations are reported along with their relative energies. The conformation found theoretically to be the most stable is in agreement with earlier, cruder calculations, but does not correspond to the predominant conformation observed in nonpolar solvents. A possible rationale is presented.

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