Computation of Free Energy

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...

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Published inHelvetica chimica acta Vol. 85; no. 10; pp. 3113 - 3129
Main Authors van Gunsteren, Wilfred F., Daura, Xavier, Mark, Alan E.
Format Journal Article
LanguageEnglish
Published Basel WILEY-VCH Verlag 01.10.2002
WILEY‐VCH Verlag
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Summary: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.
Bibliography:ark:/67375/WNG-6XDT9Q8X-5
ArticleID:HLCA3113
istex:52D7C752D0903E5886D11B6A6B2C5AE354F0E89C
ISSN:0018-019X
1522-2675
DOI:10.1002/1522-2675(200210)85:10<3113::AID-HLCA3113>3.0.CO;2-0