MINIMIZATION OF POLYPEPTIDE ENERGY, VII. SECOND DERIVATIVES AND STATISTICAL WEIGHTS OF ENERGY MINIMA FOR DECA-L-ALANINE
- 1 June 1969
- journal article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 63 (2) , 242-245
- https://doi.org/10.1073/pnas.63.2.242
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.Keywords
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