Potential energy function for a photo-switchable lipid molecule

Oskar Klaja, James A. Frank, Dirk Trauner, Ana Nicoleta Bondar

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2336-2351
Number of pages16
JournalJournal of Computational Chemistry
Volume41
Issue number27
DOIs
StateAccepted/In press - 2020

Keywords

  • cis-azobenzene
  • force-field
  • photo-switchable lipids
  • potential energy function
  • trans-azobenzene

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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