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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26387
|2 doi
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|a pubmed25n1044.xml
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Klaja, Oskar
|e verfasserin
|4 aut
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| 245 |
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|a Potential energy function for a photo-switchable lipid molecule
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 21.06.2021
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|a Date Revised 21.06.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a cis-azobenzene
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|a force-field
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|a photo-switchable lipids
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|a potential energy function
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|a trans-azobenzene
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|a Azo Compounds
|2 NLM
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|a Lipids
|2 NLM
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|a azobenzene
|2 NLM
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|a F0U1H6UG5C
|2 NLM
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| 700 |
1 |
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|a Frank, James A
|e verfasserin
|4 aut
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1 |
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|a Trauner, Dirk
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bondar, Ana-Nicoleta
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 27 vom: 15. Okt., Seite 2336-2351
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:27
|g day:15
|g month:10
|g pages:2336-2351
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|u http://dx.doi.org/10.1002/jcc.26387
|3 Volltext
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