Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations

Gerhard Hummer, Ioannis G. Kevrekidis

Research output: Contribution to journalArticle

185 Scopus citations

Abstract

The CMD approach provides an integrated framework, individual components of which are closely related to various approaches aimed at overcoming the time-scale problem in MD. It is demonstrated that CMD is a useful approach to extract thermodynamic and kinetic properties of molecular systems, and to extrapolate their long-time dynamics.

Original languageEnglish (US)
Pages (from-to)10762-10773
Number of pages12
JournalJournal of Chemical Physics
Volume118
Issue number23
DOIs
StatePublished - Jun 15 2003

All Science Journal Classification (ASJC) codes

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

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