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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25212
|2 doi
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|a pubmed24n0940.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Raeker, Tim
|e verfasserin
|4 aut
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| 245 |
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|a Simulations of optically switchable molecular machines for particle transport
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 09.09.2019
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|a Date Revised 09.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a A promising application for design and deployment of molecular machines is nanoscale transport, driven by artificial cilia. In this contribution, we present several further steps toward this goal, beyond our first-generation artificial cilium (Raeker et al., J. Phys. Chem. A 2012, 116, 11241). Promising new azobenzene-derivatives were tested for use as cilium motors. Using a QM/MM partitioning in on-the-fly photodynamics, excited-state surface-hopping trajectories were calculated for each isomerization direction and each motor version. The methods used were reparametrized semiempirical quantum chemistry together with floating-occupation configuration interaction as the QM part and the OPLSAA-L forcefield as MM part. In addition, we simulated actual particle transport by a single cilium attached to a model surface, with varying attachment strengths and modes, and with transport targets ranging from single atoms to multi-molecule arrangements. Our results provide valuable design guidelines for cilia-driven nanoscale transport and emphasize the need to carefully select the whole setup (not just the cilium itself, but also its surface attachment and the dynamic cilium-target interaction) to achieve true transport. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a computational chemistry
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|a molecular dynamics
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|a molecular modeling
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| 650 |
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|a photochemistry
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| 650 |
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|a semiempirical calculations
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| 700 |
1 |
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|a Jansen, Björn
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Behrens, Dominik
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hartke, Bernd
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 20 vom: 30. Juli, Seite 1433-1443
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:39
|g year:2018
|g number:20
|g day:30
|g month:07
|g pages:1433-1443
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|u http://dx.doi.org/10.1002/jcc.25212
|3 Volltext
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