MM3 parametrization of four- and five-coordinated rhenium complexes by a genetic algorithm--which factors influence the optimization performance?

Journal of Computational Chemistry
Thomas StrassnerWolfgang A Herrmann

Abstract

Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters (p(c), p(m)) and the quality of the results were investigated. The composition was studied for all combinations of a Simple GA/Steady State GA with a Roulette Wheel/Tournament Selector using different values each for crossover (0.5, 0.7, 0.9) and mutation rates (0.01, 0.02, 0.05, 0.10, 0.20). The results show that the performance is strongly dependent on the GA scheme, where the Simple GA/Tournament Selector yields the best results. Two new MM3 parameters were introduced for rhenium compounds with coordination number four (204) and coordination number five (205), the formal oxidation states of rhenium ranging from +V to +VII. A manifold of parameters (Re-C, N, O, S) was obtained by using a diverse set of CSD structures. The advantage of the GA vs. UFF calculations is shown by comparison of several examples. The GA optimized parameters were able to reproduce the geometrical data of the X-ray structures.

References

Mar 18, 2000·Journal of Computer-aided Molecular Design·G Schaftenaar, J H Noordik

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Citations

Feb 26, 2011·FEBS Letters·Yunling LiuQingling Duan
Feb 9, 2017·Journal of Chemical Information and Modeling·Federico ZaharievMarilu Dick-Perez
Sep 8, 2011·Journal of Computational Chemistry·Blandine Courcot, Adam J Bridgeman
Apr 5, 2013·Journal of Computational Chemistry·Mark P WallerJack Yang
Jul 24, 2010·Journal of Computational Chemistry·Blandine Courcot, Adam J Bridgeman
Jun 19, 2015·Journal of Computational Chemistry·Mark DittnerBernd Hartke
Jul 16, 2013·Journal of Computational Chemistry·Henrik R LarssonBernd Hartke
Apr 22, 2015·Journal of Computational Chemistry·David Z GaoAlexander L Shluger
May 20, 2011·Physical Chemistry Chemical Physics : PCCP·Claudia R HerbersNico F A van der Vegt
Sep 1, 2007·Journal of Chemical Theory and Computation·Brian C Barnes, Lev D Gelb
Feb 5, 2015·The Journal of Physical Chemistry. a·Maxim V IvanovQadir K Timerghazin
Apr 9, 2013·Journal of Chemical Theory and Computation·Thomas DresselhausMark P Waller

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