Abstract
AbstractNonactin is a cyclic actinomycete metabolite which has been implicated as an ion carrier in the passive transport of potassium across certain biological membranes. In order to discover the conformations of the molecule which are involved in its biochemical function, computer calculations were initiated to derive the energetically favored conformations of the nonactin ring. By assuming that all the relevant three‐dimensional conformations of nonactin have the same symmetry property as that suggested by the chemical structure of the molecule (S4) it was possible to generate a representative sample of all sterically allowed conformations of nonactin. The energies of these conformations were calculated by taking into account the nonbonded interactions among the 116 atoms of the molecule and the torsional potential energy of the 20 rotatable backbone bonds of the ring. The initial results reported in this paper indicate that even in the absence of potassium ion the nonactin ring folds into the same compact tennis‐ball seam‐like conformation that was found by an X‐ray crystallographic investigation of the nonactin/KNCS complex.
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