dc.contributor.author
Nüske, Feliks
dc.contributor.author
Schneider, Reinhold
dc.contributor.author
Vitalini, Francesca
dc.contributor.author
Noé, Frank
dc.date.accessioned
2018-06-08T03:54:38Z
dc.date.available
2016-03-18T10:15:18.491Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/16192
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-20376
dc.description.abstract
Essential information about the stationary and slow kinetic properties of
macromolecules is contained in the eigenvalues and eigenfunctions of the
dynamical operator of the molecular dynamics. A recent variational formulation
allows to optimally approximate these eigenvalues and eigenfunctions when a
basis set for the eigenfunctions is provided. In this study, we propose that a
suitable choice of basis functions is given by products of one-coordinate
basis functions, which describe changes along internal molecular coordinates,
such as dihedral angles or distances. A sparse tensor product approach is
employed in order to avoid a combinatorial explosion of products, i.e., of the
basis set size. Our results suggest that the high-dimensional eigenfunctions
can be well approximated with relatively small basis set sizes.
en
dc.rights.uri
http://publishing.aip.org/authors/web-posting-guidelines
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie
dc.subject.ddc
500 Naturwissenschaften und Mathematik::510 Mathematik
dc.title
Variational tensor approach for approximating the rare-event kinetics of
macromolecular systems
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
The Journal of Chemical Physics. - 144 (2016), 5, Artikel Nr. 054105
dcterms.bibliographicCitation.doi
10.1063/1.4940774
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1063/1.4940774
refubium.affiliation
Biologie, Chemie, Pharmazie
de
refubium.affiliation
Mathematik und Informatik
de
refubium.mycore.fudocsId
FUDOCS_document_000000024187
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000006128
dcterms.accessRights.openaire
open access