Classification of low-energy conformations of Met-enkephalin in the gas phase and in a model solvent based on the extended scaled particle theory

Ayori Mitsutake, Masayuki Irisa, Yuko Okamoto, Fumio Hirata

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We employed Monte Carlo simulated annealing to classify the low-energy conformations of Met-enkephalin in the gas phase and in aqueous solution. In order to include the free energy of cavity formation in aqueous solution, we used the method of extended scaled particle theory. This is the first attempt to combine the Monte Carlo simulated annealing method and the extended scaled particle theory. We conducted 20 Monte Carlo simulated annealing runs of 10000 Monte Carlo sweeps both in the gas phase and in aqueous solution. It was found that the obtained conformations (20 each) can be classified into 3 groups of similar structure both in the gas phase and in aqueous solution. We studied in detail the structural characteristics of the classified conformations. It was found that the cavity-formation effects of aqueous solution do not drastically change the backbone structures obtained in the gas phase. The relation between the solvent-accessible surface area and the cavity-formation free energy was studied in detail. The results show unambiguously that the cavity-formation free energy is not neccessarily proportional to the accessible surface area, at least for a small peptide.

Original languageEnglish
Pages (from-to)1717-1729
Number of pages13
JournalBulletin of the Chemical Society of Japan
Volume72
Issue number8
DOIs
Publication statusPublished - 1999 Aug
Externally publishedYes

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Methionine Enkephalin
Conformations
Gases
Simulated annealing
Free energy
Peptides

ASJC Scopus subject areas

  • Chemistry(all)

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Classification of low-energy conformations of Met-enkephalin in the gas phase and in a model solvent based on the extended scaled particle theory. / Mitsutake, Ayori; Irisa, Masayuki; Okamoto, Yuko; Hirata, Fumio.

In: Bulletin of the Chemical Society of Japan, Vol. 72, No. 8, 08.1999, p. 1717-1729.

Research output: Contribution to journalArticle

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