Estimating entropies from molecular dynamics simulations

Lade...
Vorschaubild
Dateien
Peter_2-a9dnbhp0ck93.pdf
Peter_2-a9dnbhp0ck93.pdfGröße: 119.76 KBDownloads: 468
Datum
2004
Autor:innen
Oostenbrink, Chris
van Dorp, Arthur
van Gunsteren, Wilfred F.
Herausgeber:innen
Kontakt
ISSN der Zeitschrift
Electronic ISSN
ISBN
Bibliografische Daten
Verlag
Schriftenreihe
Auflagebezeichnung
DOI (zitierfähiger Link)
ArXiv-ID
Internationale Patentnummer
Angaben zur Forschungsförderung
Projekt
Open Access-Veröffentlichung
Open Access Green
Sammlungen
Core Facility der Universität Konstanz
Gesperrt bis
Titel in einer weiteren Sprache
Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published
Erschienen in
The Journal of Chemical Physics. 2004, 120(6), pp. 2652-2661. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.1636153
Zusammenfassung

While the determination of free-energy differences by MD simulation has become a standard procedure for which many techniques have been developed, total entropies and entropy differences are still hardly ever computed. An overview of techniques to determine entropy differences is given, and the accuracy and convergence behavior of five methods based on thermodynamic integration and perturbation techniques was evaluated using liquid water as a test system. Reasonably accurate entropy differences are obtained through thermodynamic integration in which many copies of a solute are desolvated. When only one solute molecule is involved, only two methods seem to yield useful results, the calculation of solute-solvent entropy through thermodynamic integration, and the calculation of solvation entropy through the temperature derivative of the corresponding free-energy difference. One-step perturbation methods seem unsuitable to obtain entropy estimates.

Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
540 Chemie
Schlagwörter
Konferenz
Rezension
undefined / . - undefined, undefined
Forschungsvorhaben
Organisationseinheiten
Zeitschriftenheft
Datensätze
Zitieren
ISO 690PETER, Christine, Chris OOSTENBRINK, Arthur VAN DORP, Wilfred F. VAN GUNSTEREN, 2004. Estimating entropies from molecular dynamics simulations. In: The Journal of Chemical Physics. 2004, 120(6), pp. 2652-2661. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.1636153
BibTex
@article{Peter2004-02-08Estim-40151,
  year={2004},
  doi={10.1063/1.1636153},
  title={Estimating entropies from molecular dynamics simulations},
  number={6},
  volume={120},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  pages={2652--2661},
  author={Peter, Christine and Oostenbrink, Chris and van Dorp, Arthur and van Gunsteren, Wilfred F.}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/40151">
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/40151"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2017-09-21T09:53:25Z</dc:date>
    <dc:creator>van Dorp, Arthur</dc:creator>
    <dcterms:issued>2004-02-08</dcterms:issued>
    <dc:language>eng</dc:language>
    <dc:rights>terms-of-use</dc:rights>
    <dc:contributor>Oostenbrink, Chris</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dc:contributor>van Dorp, Arthur</dc:contributor>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/40151/1/Peter_2-a9dnbhp0ck93.pdf"/>
    <dcterms:abstract xml:lang="eng">While the determination of free-energy differences by MD simulation has become a standard procedure for which many techniques have been developed, total entropies and entropy differences are still hardly ever computed. An overview of techniques to determine entropy differences is given, and the accuracy and convergence behavior of five methods based on thermodynamic integration and perturbation techniques was evaluated using liquid water as a test system. Reasonably accurate entropy differences are obtained through thermodynamic integration in which many copies of a solute are desolvated. When only one solute molecule is involved, only two methods seem to yield useful results, the calculation of solute-solvent entropy through thermodynamic integration, and the calculation of solvation entropy through the temperature derivative of the corresponding free-energy difference. One-step perturbation methods seem unsuitable to obtain entropy estimates.</dcterms:abstract>
    <dc:creator>van Gunsteren, Wilfred F.</dc:creator>
    <dc:creator>Peter, Christine</dc:creator>
    <dc:contributor>Peter, Christine</dc:contributor>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2017-09-21T09:53:25Z</dcterms:available>
    <dc:creator>Oostenbrink, Chris</dc:creator>
    <dc:contributor>van Gunsteren, Wilfred F.</dc:contributor>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/40151/1/Peter_2-a9dnbhp0ck93.pdf"/>
    <dcterms:title>Estimating entropies from molecular dynamics simulations</dcterms:title>
    <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/>
  </rdf:Description>
</rdf:RDF>
Interner Vermerk
xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter
Kontakt
URL der Originalveröffentl.
Prüfdatum der URL
Prüfungsdatum der Dissertation
Finanzierungsart
Kommentar zur Publikation
Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Nein
Begutachtet
Diese Publikation teilen