Potential energy function for a photo-switchable lipid molecule.
cis-azobenzene
force-field
photo-switchable lipids
potential energy function
trans-azobenzene
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 10 2020
15 10 2020
Historique:
received:
20
12
2019
revised:
07
05
2020
accepted:
04
07
2020
pubmed:
5
8
2020
medline:
22
6
2021
entrez:
5
8
2020
Statut:
ppublish
Résumé
Photo-switchable lipids are synthetic lipid molecules used in photo-pharmacology to alter membrane lateral pressure and thus control opening and closing of mechanosensitive ion channels. The molecular picture of how photo-switchable lipids interact with membranes or ion channels is poorly understood. To facilitate all-atom simulations that could provide a molecular picture of membranes with photo-switchable lipids, we derived force field parameters for atomistic computations of the azobenzene-based fatty acid FAAzo-4. We implemented a Phyton-based algorithm to make the optimization of atomic partial charges more efficient. Overall, the parameters we derived give good description of the equilibrium structure, torsional properties, and non-bonded interactions for the photo-switchable lipid in its trans and cis intermediate states, and crystal lattice parameters for trans-FAAzo-4. These parameters can be extended to all-atom descriptions of various photo-switchable lipids that have an azobenzene moiety.
Substances chimiques
Azo Compounds
0
Lipids
0
azobenzene
F0U1H6UG5C
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
2336-2351Informations de copyright
© 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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