MINIMIZATION OF POLYPEPTIDE ENERGY, VII. SECOND DERIVATIVES AND STATISTICAL WEIGHTS OF ENERGY MINIMA FOR DECA-L-ALANINE*
Abstract
The matrix of second derivatives of 21 apparent local energy minima of deca-L-alanine has been computed. The results show that all these conformations are true local energy minima and, therefore, potentially stable conformations for this peptide. Calculations of the relative statistical weights of these conformations confirm earlier theoretical considerations on the importance of the librational free energy of stable conformations of peptides. As predicted earlier, the relative statistical weights of the local energy minima do not always fall in the same order as the relative energies.
Footnotes
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↵ † Visiting scientist from the Roche Institute of Molecular Biology.
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↵ ‡ To whom requests for reprints should be addressed.
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↵ * This work was supported by research grant GB-7571X from the National Science Foundation and GM-14312 from the National Institute of General Medical Sciences of the National Institutes of Health, USPHS, and by a grant from the Eli Lilly Research Grants Committee.
