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The molecular mechanics of valinomycin. I. Energy minimization calculations on the uncomplexed ionophore
Author(s) -
Masut Remo A.,
Kushick Joseph N.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050409
Subject(s) - valinomycin , energy minimization , ionophore , minification , molecular mechanics , chemistry , molecular dynamics , computational chemistry , potential energy , diffraction , total energy , thermodynamics , physics , crystallography , classical mechanics , quantum mechanics , computer science , membrane , ion , organic chemistry , psychology , displacement (psychology) , psychotherapist , programming language , biochemistry
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.