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The Electrostatically Driven Monte Carlo method: Application to conformational analysis of decaglycine

✍ Scribed by Daniel R. Ripoll; Max J. Vásquez; Harold A. Scheraga

Publisher
Wiley (John Wiley & Sons)
Year
1991
Tongue
English
Weight
902 KB
Volume
31
Category
Article
ISSN
0006-3525

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✦ Synopsis

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 (ECEPPIB) potential energy model. When free neutral end groups were used, it was found that conformations that were not a-helical had significantly lower potential energies than fully a-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 a-helical hydrogen bonds was an important enough factor in making the a-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. 503-524. 30, 165-176.

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