dc.contributor.author
Reidelbach, Marco Uve
dc.contributor.author
Betz, Fridtjof
dc.contributor.author
Mäusle, Raquel Maya
dc.contributor.author
Imhof, Petra
dc.date.accessioned
2018-06-08T10:27:24Z
dc.date.available
2017-03-13T13:01:24.988Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/20477
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-23780
dc.description.abstract
Proton transfer reactions are complex transitions due to the size and
flexibility of the hydrogen-bonded networks along which the protons may “hop”.
The combination of molecular dynamics based sampling of water positions and
orientations with direct sampling of proton positions is an efficient way to
capture the interplay of these degrees of freedom in a transition network. The
energetically most favourable pathway in the proton transfer network computed
for an aspartate-water cluster shows the pre-orientation of water molecules
and aspartate side chains to be a pre-requisite for the subsequent concerted
proton transfer to the product state.
en
dc.format.extent
16 Seiten (Manuskript)
dc.rights.uri
http://www.elsevier.com/about/open-access/green-open-access
dc.subject
Proton transfer
dc.subject
Discretisation
dc.subject
Transition network
dc.subject
Reaction pathways
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik
dc.title
Proton transfer pathways in an aspartate-water cluster sampled by a network of
discrete states
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Chemical Physics Letters. - 659 (2016), S.169-175
dc.identifier.sepid
56263
dcterms.bibliographicCitation.doi
10.1016/j.cplett.2016.07.021
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1016/j.cplett.2016.07.021
refubium.affiliation
Physik
de
refubium.affiliation.other
Institut für Experimentalphysik
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refubium.mycore.fudocsId
FUDOCS_document_000000026616
refubium.note.author
Bei der PDF-Datei handelt es sich um eine Manuskriptversion. Die
Verlagsversion ist verfügbar unter folgender URL:
http://dx.doi.org/10.1016/j.cplett.2016.07.021
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000007884
dcterms.accessRights.openaire
open access
dcterms.isPartOf.issn
00092614