Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test

Ayori Mitsutake; Yugi Sugita; Yuko Okamoto

doi:10.1063/1.1555847

Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test

Ayori Mitsutake, Yugi Sugita, Yuko Okamoto

Department of Physics

Research output: Contribution to journal › Article › peer-review

126 Citations (Scopus)

Abstract

Generalized-ensemble algorithms are very powerful simulation methods for configurational sampling of complex systems. In particular, two of the generalized-ensemble algorithms are now commonly used in the protein folding problem. This paper presents the details of the MC versions of two new generalized-ensemble algorithms, which combine the merit of multicanonical algorithm and replica-exchange method.

Original language	English
Pages (from-to)	6664-6675
Number of pages	12
Journal	Journal of Chemical Physics
Volume	118
Issue number	14
DOIs	https://doi.org/10.1063/1.1555847
Publication status	Published - 2003 Apr 8

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1555847

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abstract = "Generalized-ensemble algorithms are very powerful simulation methods for configurational sampling of complex systems. In particular, two of the generalized-ensemble algorithms are now commonly used in the protein folding problem. This paper presents the details of the MC versions of two new generalized-ensemble algorithms, which combine the merit of multicanonical algorithm and replica-exchange method.",

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Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test

Abstract

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