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

111 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

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replicas
peptides
formulations
Peptides
simulation
Protein folding
complex systems
folding
Large scale systems
sampling
Sampling
proteins
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. I. Formulation and benchmark test. / Mitsutake, Ayori; Sugita, Yugi; Okamoto, Yuko.

In: Journal of Chemical Physics, Vol. 118, No. 14, 08.04.2003, p. 6664-6675.

Research output: Contribution to journalArticle

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