dc.contributor.author
Zhang, Wei
dc.contributor.author
Schuette, Christof
dc.date.accessioned
2018-06-08T11:08:25Z
dc.date.available
2017-09-28T10:04:14.857Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/21687
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-24975
dc.description.abstract
Many interesting rare events in molecular systems, like ligand association,
protein folding or conformational changes, occur on timescales that often are
not accessible by direct numerical simulation. Therefore, rare event
approximation approaches like interface sampling, Markov state model building,
or advanced reaction coordinate-based free energy estimation have attracted
huge attention recently. In this article we analyze the reliability of such
approaches. How precise is an estimate of long relaxation timescales of
molecular systems resulting from various forms of rare event approximation
methods? Our results give a theoretical answer to this question by relating it
with the transfer operator approach to molecular dynamics. By doing so we also
allow for understanding deep connections between the different approaches.
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dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.subject
molecular dynamics
dc.subject
effective dynamics
dc.subject
Galerkin method
dc.subject
variational approach
dc.subject
Markov state model
dc.subject
reaction coordinate
dc.subject.ddc
500 Naturwissenschaften und Mathematik
dc.title
Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Entropy. - 19 (2017), 7, Artikel Nr. 367
dcterms.bibliographicCitation.doi
10.3390/e19070367
dcterms.bibliographicCitation.url
http://www.mdpi.com/1099-4300/19/7/367
refubium.affiliation
Mathematik und Informatik
de
refubium.mycore.fudocsId
FUDOCS_document_000000028047
refubium.note.author
Der Artikel wurde in einer reinen Open-Access-Zeitschrift publiziert.
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000008805
dcterms.accessRights.openaire
open access