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.

authors

Gibson KD,Scheraga HA

doi

10.1073/pnas.63.2.242

subject

Has Abstract

pub_date

1969-06-01 00:00:00

pages

242-5

issue

2

eissn

0027-8424

issn

1091-6490

journal_volume

63

pub_type

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