Computation of free energy

van Gunsteren, W. F., Daura, X. and Mark, A. E. (2002) Computation of free energy. Helvetica Chimica Acta, 85 10: 3113-3129.

Author van Gunsteren, W. F.
Daura, X.
Mark, A. E.
Title Computation of free energy
Journal name Helvetica Chimica Acta   Check publisher's open access policy
ISSN 0018-019X
Publication date 2002-01-01
Sub-type Article (original research)
Volume 85
Issue 10
Start page 3113
End page 3129
Total pages 17
Place of publication Weinheim
Publisher Wiley-v C H Verlag Gmbh
Language eng
Abstract Many quantities that are standardly used to characterize a chemical system are related to free-energy differences between particular states of the system. By statistical mechanics, free-energy differences may be expressed in terms of averages over ensembles of atomic configurations for the molecular system of interest. Here, we review the most useful formulae to calculate free-energy differences from ensembles generated by molecular simulation, illustrate a number of recent developments, and highlight practical aspects of such calculations with examples selected from the literature.
Keyword Chemistry, Multidisciplinary
Relative Free-energy
Molecular Simulation
Dipeptide
Entropies
Dynamics
Pathways
Absolute
Water
State
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Created: Thu, 20 Sep 2007, 01:46:25 EST