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

Gerhard Hummer; Ioannis G. Kevrekidis

doi:10.1063/1.1574777

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

Gerhard Hummer, Ioannis G. Kevrekidis

Chemical & Biological Engineering

Research output: Contribution to journal › Article › peer-review

198 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 language	English (US)
Pages (from-to)	10762-10773
Number of pages	12
Journal	Journal of Chemical Physics
Volume	118
Issue number	23
DOIs	https://doi.org/10.1063/1.1574777
State	Published - Jun 15 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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

Abstract

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