Extending the fluctuation theorem to describe reaction coordinates

The fluctuation theorem describes the distribution of work done on small systems which have been pushed out of equilibrium in response to an external field. The theorem has recently been a subject of much interest for describing single-molecule experiments and simulations. In this communication, it...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 126; no. 5; pp. 051102 - 051102-4
Main Authors Paramore, Sterling, Ayton, Gary S., Voth, Gregory A.
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 07.02.2007
Subjects
Algorithms
Computational Biology
Computer Simulation
Diffusion
Energy Transfer
Models, Molecular
Statistical Distributions
Thermodynamics
Online AccessGet full text

Cover

More Information
Summary:The fluctuation theorem describes the distribution of work done on small systems which have been pushed out of equilibrium in response to an external field. The theorem has recently been a subject of much interest for describing single-molecule experiments and simulations. In this communication, it is shown how the fluctuation theorem can be extended to describe fluctuations not only in the work done on a system, but also in a reaction coordinate. The extension explored in this work allows for a generalized derivation of Hummer and Szabo's expression ( G. Hummer and A. Szabo , Proc. Natl. Acad. Sci. 98 , 3658 ( 2001 ) ) for reconstructing the potential of mean force from nonequilibrium trajectories. The derivation demonstrates how implementation of this expression can be more easily facilitated. Atomistic simulations of a biomolecular system are presented which support these results.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2463306