Design of optimally switchable molecules by genetic algorithms

Carstensen, N. O., Dieterich, J. M. and Hartke, B. (2011) Design of optimally switchable molecules by genetic algorithms Physical Chemistry Chemical Physics, 13 (7). pp. 2903-2910. DOI 10.1039/c0cp01065k.

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Abstract

We demonstrate the possibility to design molecules for specific tasks, using a fully automatic global optimization setup employing genetic algorithms. As an example, we tune the two excitation wavelengths of a molecular switch backbone to arbitrarily pre-set values, by an automatic optimization of the substituent pattern.

Document Type: Article
Keywords: drug design evolutionary computation wave-functions
Research affiliation: Kiel University
Refereed: Yes
DOI etc.: 10.1039/c0cp01065k
ISSN: 1463-9076
Date Deposited: 01 Nov 2012 05:02
Last Modified: 23 Jan 2013 10:03
URI: http://eprints.uni-kiel.de/id/eprint/16956

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