Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution

Ayori Mitsutake, Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

This Letter contributes to the development of the first-principles prediction methods for peptide and protein conformations in aqueous solution. We report the results of the first attempt to combine the multicanonical algorithm for extensive sampling of the phase space and the reference interaction site model (RISM) theory for incorporating solvent effects. Met-enkephalin in aqueous solution is chosen as an example system. Averages of the energy functions, end-to-end distance, and dihedral-angle distributions are calculated as functions of temperature.

Original languageEnglish
Pages (from-to)295-303
Number of pages9
JournalChemical Physics Letters
Volume329
Issue number3-4
Publication statusPublished - 2000 Oct 20
Externally publishedYes

Fingerprint

peptides
aqueous solutions
Methionine Enkephalin
Peptides
Dihedral angle
Conformations
dihedral angle
sampling
interactions
Sampling
proteins
predictions
Proteins
Temperature
temperature
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Mitsutake, A., Kinoshita, M., Okamoto, Y., & Hirata, F. (2000). Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution. Chemical Physics Letters, 329(3-4), 295-303.

Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution. / Mitsutake, Ayori; Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio.

In: Chemical Physics Letters, Vol. 329, No. 3-4, 20.10.2000, p. 295-303.

Research output: Contribution to journalArticle

Mitsutake, A, Kinoshita, M, Okamoto, Y & Hirata, F 2000, 'Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution', Chemical Physics Letters, vol. 329, no. 3-4, pp. 295-303.
Mitsutake, Ayori ; Kinoshita, Masahiro ; Okamoto, Yuko ; Hirata, Fumio. / Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution. In: Chemical Physics Letters. 2000 ; Vol. 329, No. 3-4. pp. 295-303.
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