dc.contributor.author
Wang, Jiang
dc.contributor.author
Charron, Nicholas
dc.contributor.author
Husic, Brooke
dc.contributor.author
Olsson, Simon
dc.contributor.author
Noé, Frank
dc.contributor.author
Clementi, Cecilia
dc.date.accessioned
2021-11-25T12:36:09Z
dc.date.available
2021-11-25T12:36:09Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/32857
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-32583
dc.description.abstract
The use of coarse-grained (CG) models is a popular approach to study complex biomolecular systems. By reducing the number of degrees of freedom, a CG model can explore long time- and length-scales inaccessible to computational models at higher resolution. If a CG model is designed by formally integrating out some of the system’s degrees of freedom, one expects multi-body interactions to emerge in the effective CG model’s energy function. In practice, it has been shown that the inclusion of multi-body terms indeed improves the accuracy of a CG model. However, no general approach has been proposed to systematically construct a CG effective energy that includes arbitrary orders of multi-body terms. In this work, we propose a neural network based approach to address this point and construct a CG model as a multi-body expansion. By applying this approach to a small protein, we evaluate the relative importance of the different multi-body terms in the definition of an accurate model. We observe a slow convergence in the multi-body expansion, where up to five-body interactions are needed to reproduce the free energy of an atomistic model.
en
dc.format.extent
11 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
coarse-grained models
en
dc.subject
complex biomolecular systems
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik::530 Physik
dc.title
Multi-body effects in a coarse-grained protein force field
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
164113
dcterms.bibliographicCitation.doi
10.1063/5.0041022
dcterms.bibliographicCitation.journaltitle
The Journal of Chemical Physics
dcterms.bibliographicCitation.number
16
dcterms.bibliographicCitation.volume
154
dcterms.bibliographicCitation.url
https://doi.org/10.1063/5.0041022
refubium.affiliation
Physik
refubium.affiliation
Mathematik und Informatik
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1089-7690
refubium.resourceType.provider
WoS-Alert