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

Ayori Mitsutake, Yugi Sugita, Yuko Okamoto

Research output: Contribution to journalArticle

112 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 languageEnglish
Pages (from-to)6664-6675
Number of pages12
JournalJournal of Chemical Physics
Volume118
Issue number14
DOIs
Publication statusPublished - 2003 Apr 8

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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