dc.contributor.author
Vitalini, F.
dc.contributor.author
Mey, A. S. J. S.
dc.contributor.author
Noé, F.
dc.contributor.author
Keller, B. G.
dc.date.accessioned
2018-06-08T04:07:51Z
dc.date.available
2015-05-13T08:19:49.327Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/16637
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-20818
dc.description.abstract
Molecular-dynamics simulations are increasingly used to study dynamic
properties of biological systems. With this development, the ability of force
fields to successfully predict relaxation timescales and the associated
conformational exchange processes moves into focus. We assess to what extent
the dynamic properties of model peptides (Ac-A-NHMe, Ac-V-NHMe, AVAVA, A10)
differ when simulated with different force fields (AMBER ff99SB-ILDN, AMBER
ff03, OPLS-AA/L, CHARMM27, and GROMOS43a1). The dynamic properties are
extracted using Markov state models. For single-residue models (Ac-A-NHMe,
Ac-V-NHMe), the slow conformational exchange processes are similar in all
force fields, but the associated relaxation timescales differ by up to an
order of magnitude. For the peptide systems, not only the relaxation
timescales, but also the conformational exchange processes differ considerably
across force fields. This finding calls the significance of dynamic
interpretations of molecular-dynamics simulations into question.
en
dc.rights.uri
http://publishing.aip.org/authors/web-posting-guidelines
dc.subject.ddc
500 Naturwissenschaften und Mathematik::510 Mathematik
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie
dc.title
Dynamic properties of force fields
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
The Journal of Chemical Physics. - 142 (2015), 8, Artikel Nr. 084101
dcterms.bibliographicCitation.doi
10.1063/1.4909549
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1063/1.4909549
refubium.affiliation
Biologie, Chemie, Pharmazie
de
refubium.mycore.fudocsId
FUDOCS_document_000000022432
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000004913
dcterms.accessRights.openaire
open access