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

Ayori Mitsutake; Masahiro Kinoshita; Yuko Okamoto; Fumio Hirata

doi:10.1016/S0009-2614(00)01018-6

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 journal › Article › peer-review

34 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 language	English
Pages (from-to)	295-303
Number of pages	9
Journal	Chemical Physics Letters
Volume	329
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)01018-6
Publication status	Published - 2000 Oct 20
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)01018-6

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title = "Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution",

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.",

author = "Ayori Mitsutake and Masahiro Kinoshita and Yuko Okamoto and Fumio Hirata",

note = "Funding Information: This work was supported, in part, by grants from research fellowships of the Japan Society for the Promotion of Science for young scientists, from the Research for the Future Program of the Japan Society for the Promotion of Science (JSPS-RFTF98P01101) and from the Japanese Ministry of Education, Science, Sports and Culture.",

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AU - Mitsutake, Ayori

AU - Kinoshita, Masahiro

AU - Okamoto, Yuko

AU - Hirata, Fumio

N1 - Funding Information: This work was supported, in part, by grants from research fellowships of the Japan Society for the Promotion of Science for young scientists, from the Research for the Future Program of the Japan Society for the Promotion of Science (JSPS-RFTF98P01101) and from the Japanese Ministry of Education, Science, Sports and Culture.

PY - 2000/10/20

Y1 - 2000/10/20

N2 - 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.

AB - 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.

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

Abstract

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