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 language | English (US) |
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Pages (from-to) | 2336-2351 |
Number of pages | 16 |
Journal | Journal of Computational Chemistry |
Volume | 41 |
Issue number | 27 |
DOIs | |
State | Published - Oct 15 2020 |
Keywords
- cis-azobenzene
- force-field
- photo-switchable lipids
- potential energy function
- trans-azobenzene
ASJC Scopus subject areas
- General Chemistry
- Computational Mathematics