Raeker, Tim, Carstensen, Niss Ole and Hartke, Bernd (2012) Simulating a Molecular Machine in Action. Journal of Physical Chemistry A, 116 (46). pp. 11241-11248. DOI 10.1021/jp305258b.

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Abstract

Using QM/MM methods, we have simulated the action of a simple molecular machine, a cilium. It consists of a platform for surface mounting, a photochemical motor unit, and a tail-like effector that amplifies the small-scale conformational change of the motor unit into a larger-scale beating motion usable for molecular transport. In this proof-of-principle application, we show that the techniques used here make it possible to perform such simulations within reasonable real time, if the device action is sufficiently fast. Additionally, we show that this molecular device actually works as intended for one isomerization direction. For the other direction, results are inconclusive, possibly because the total propagation times we can afford are too short to capture the complete event.

Document Type:	Article
Research affiliation:	Kiel University Kiel University > Kiel Marine Science OceanRep > The Future Ocean - Cluster of Excellence
Refereed:	Yes
Open Access Journal?:	No
Publisher:	American Chemical Society
Projects:	Future Ocean
Date Deposited:	14 May 2014 09:42
Last Modified:	23 Sep 2019 21:27
URI:	https://oceanrep.geomar.de/id/eprint/24216

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