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
Biopolymersjournal_title
Biopolymersauthors
Ripoll DR,Vásquez MJ,Scheraga HAdoi
10.1002/bip.360310306subject
Has Abstractpub_date
1991-02-15 00:00:00pages
319-30issue
3eissn
0006-3525issn
1097-0282journal_volume
31pub_type
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