Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory

A. Mitsutake, M. Kinoshita, F. Hirata, Y. Okamoto

研究成果: Review article査読

抄録

The article reports an attempt to study the protein folding problem by generalized-ensemble Monte Carlo simulations with reference interaction site model theory. Generalized-ensemble algorithms greatly enhance the configurational space sampling in computer simulations. The reference interaction site model theory treats solvent effects with solvent molecular shape and estimate solvation free energy around proteins. We have developed simulation algorithms which combine generalized-ensemble algorithms and one-dimensional reference interaction site model theory. This treatment can also use a simulation with three-dimensional reference interaction site model theory. In this review, we describe the methods and present the results of these simulations for a peptide.

本文言語English
ページ(範囲)495-508
ページ数14
ジャーナルCondensed Matter Physics
10
4
DOI
出版ステータスPublished - 2007

ASJC Scopus subject areas

  • 凝縮系物理学
  • 物理学および天文学(その他)

フィンガープリント

「Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル