{
    "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.",
    "authors": [
        {
            "affiliation": "Department of Physics, Theoretical Molecular Biophysics Group, Freie Universit\u00e4t Berlin, Berlin, Germany.",
            "firstname": "Oskar",
            "initials": "O",
            "lastname": "Klaja"
        },
        {
            "affiliation": "Vollum Institute, Oregon Health & Science University, Portland, Oregon, USA.",
            "firstname": "James A",
            "initials": "JA",
            "lastname": "Frank"
        },
        {
            "affiliation": "Department of Chemistry, New York University, New York, New York, USA.",
            "firstname": "Dirk",
            "initials": "D",
            "lastname": "Trauner"
        },
        {
            "affiliation": "Department of Physics, Theoretical Molecular Biophysics Group, Freie Universit\u00e4t Berlin, Berlin, Germany.",
            "firstname": "Ana-Nicoleta",
            "initials": "AN",
            "lastname": "Bondar"
        }
    ],
    "conclusions": null,
    "copyrights": "\u00a9 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.",
    "doi": "10.1002/jcc.26387",
    "journal": "Journal of computational chemistry",
    "keywords": [
        "cis-azobenzene",
        "force-field",
        "photo-switchable lipids",
        "potential energy function",
        "trans-azobenzene"
    ],
    "methods": null,
    "publication_date": "2020-08-05",
    "pubmed_id": "32749723",
    "results": null,
    "title": "Potential energy function for a photo-switchable lipid molecule.",
    "xml": "<Element 'PubmedArticle' at 0x788504975da0>"
}