Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
- Publication type:
- Journal article
- Metadata:
-
- Autoren
- MC Colombo
- L Guidoni
- A Laio
- A Magistrato
- P Maurer
- S Piana
- U Röhrig
- K Spiegel
- M Sulpizi
- J VandeVondele
- M Zumstein
- U Röthlisberger
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000174420400005&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.2533/000942902777680865
- Externe Identifier
- Clarivate Analytics Document Solution ID: 531NA
- ISSN
- 0009-4293
- Ausgabe der Veröffentlichung
- 1-2
- Zeitschrift
- CHIMIA
- Schlüsselwörter
- Car-Parrinello first-principles molecular dynamics computational chemistry
- enantioselective catalysis
- enzymatic reactions
- QM/MM simulations
- Paginierung
- 13 - 19
- Datum der Veröffentlichung
- 2002
- Status
- Published
- Titel
- Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
- Sub types
- Article
- Ausgabe der Zeitschrift
- 56
Data source: Web of Science (Lite)
- Other metadata sources:
-
- Abstract
- <jats:p> First-principles molecular dynamics (Car-Parrinello) simulations based on density functional theory have emerged as a powerful tool for the study of physical, chemical and biological systems. At present, using parallel computers, systems of a few hundreds of atoms can be routinely investigated. By extending this method to a mixed quantum mechanical – molecular mechanical (QM/MM) hybrid scheme, the system size can be enlarged further. Such an approach is especially attractive for the in situ investigation of chemical reactions that occur in a complex and heterogeneous environment. Here, we review some recent applications of hybrid Car-Parrinello simulations of chemical and biological systems as illustrative examples of the current potential and limitations of this promising novel technique. </jats:p>
- Autoren
- Maria Carola Colombo
- Martin Zumstein
- Joost VandeVondele
- Marialore Sulpizi
- Katrin Spiegel
- Ute Röhrig
- Stefano Piana
- Patrick Maurer
- Alessandra Magistrato
- Alessandro Laio
- Leonardo Guidoni
- Ursula Röthlisberger
- DOI
- 10.2533/000942902777680865
- eISSN
- 2673-2424
- ISSN
- 0009-4293
- Ausgabe der Veröffentlichung
- 1-2
- Zeitschrift
- CHIMIA
- Online publication date
- 2002
- Paginierung
- 13 - 13
- Status
- Published online
- Herausgeber
- Swiss Chemical Society
- Herausgeber URL
- http://dx.doi.org/10.2533/000942902777680865
- Datum der Datenerfassung
- 2022
- Titel
- Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
- Ausgabe der Zeitschrift
- 56
Data source: Crossref
- Beziehungen:
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