Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. II. Application to a more complex system

Ayori Mitsutake, Yugi Sugita, Yuko Okamoto

Research output: Contribution to journalArticle

77 Citations (Scopus)

Abstract

Detailed comparisons of performances of the generalized-ensemble algorithms were given with a more complex system. It was shown that these new algorithms were much more efficient and effective than a well-known generalized-ensemble algorithm, namely a replica-exchange method. It turned out that iterations of replica-exchange multicanonical algorithm (REMUCA) and/or multicanonical replica-exchange method (MUCAREM) simulations further improve the performance.

Original languageEnglish
Pages (from-to)6676-6688
Number of pages13
JournalJournal of Chemical Physics
Volume118
Issue number14
DOIs
Publication statusPublished - 2003 Apr 8

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complex systems
replicas
peptides
Large scale systems
Peptides
simulation
iteration
Monte Carlo simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. II. Application to a more complex system. / Mitsutake, Ayori; Sugita, Yugi; Okamoto, Yuko.

In: Journal of Chemical Physics, Vol. 118, No. 14, 08.04.2003, p. 6676-6688.

Research output: Contribution to journalArticle

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