The electrostatically driven Monte Carlo method: application to conformational analysis of decaglycine.

Abstract:

:The Electrostatically Driven Monte Carlo (EDMC) method was applied in a study of a decamer of glycine whose conformational behavior is described by the Empirical Conformational Energy Program for Peptides (ECEPP/2) potential energy model. When free neutral end groups were used, it was found that conformations that were not alpha-helical had significantly lower potential energies than fully alpha-helical ones. However, when the N- and C-termini were blocked by acetyl and methyl amide groups, respectively, the number of unsatisfied hydrogen-bond donors and acceptors at the helix termini was diminished from 8 to 6; in this case, the possibility of forming two additional alpha-helical hydrogen bonds was an important enough factor in making the alpha-helical conformation the one with the lowest energy. The EDMC method was used as a global energy optimizer since it does not often become trapped in high-energy local minima.

journal_name

Biopolymers

journal_title

Biopolymers

authors

Ripoll DR,Vásquez MJ,Scheraga HA

doi

10.1002/bip.360310306

subject

Has Abstract

pub_date

1991-02-15 00:00:00

pages

319-30

issue

3

eissn

0006-3525

issn

1097-0282

journal_volume

31

pub_type

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