dc.contributor.author
Wehrhan, Leon
dc.contributor.author
Keller, Bettina G.
dc.date.accessioned
2024-07-01T07:11:20Z
dc.date.available
2024-07-01T07:11:20Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/43854
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-43564
dc.description.abstract
Fluorine is an element renowned for its unique properties. Its powerful capability to modulate molecular properties makes it an attractive substituent for protein binding ligands; however, the rational design of fluorination can be challenging with effects on interactions and binding energies being difficult to predict. In this Perspective, we highlight how computational methods help us to understand the role of fluorine in protein–ligand binding with a focus on molecular simulation. We underline the importance of an accurate force field, present fluoride channels as a showcase for biomolecular interactions with fluorine, and discuss fluorine specific interactions like the ability to form hydrogen bonds and interactions with aryl groups. We put special emphasis on the disruption of water networks and entropic effects.
en
dc.format.extent
10 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Molecular mechanics
en
dc.subject
Noncovalent interactions
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Fluorinated Protein–Ligand Complexes: A Computational Perspective
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.doi
10.1021/acs.jpcb.4c01493
dcterms.bibliographicCitation.journaltitle
The Journal of Physical Chemistry B
dcterms.bibliographicCitation.number
25
dcterms.bibliographicCitation.pagestart
5925
dcterms.bibliographicCitation.pageend
5934
dcterms.bibliographicCitation.volume
128
dcterms.bibliographicCitation.url
https://doi.org/10.1021/acs.jpcb.4c01493
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie
refubium.funding
ACS Publications
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1520-5207