Conformations at Local Energy Minimums for Gramicidin S: Optical Calculations

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Science  16 Jan 1970:
Vol. 167, Issue 3916, pp. 290-292
DOI: 10.1126/science.167.3916.290


Energy minimization techniques applied to an arbitrary peptide primary sequence result in a still large number of hypothetical structures of similar energy. Optical activity calculations can, in principle, be used to screen the low-energy conformations. Those conformations which yield a spectrum different from the observed spectrum by a factor greater than the current reliability of the calculation can be excluded. The method is applied to gramicidin S.