Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm

Journal of Computational Chemistry
Blandine Courcot, Adam J Bridgeman

Abstract

A stochastic technique based on genetic algorithms was implemented to develop new force fields by optimizing molecular mechanics (MM) parameters. These force fields have been optimized for inorganic compounds such as polyoxometalates (POMs) and especially for type-I polymolybdate and polytungstate clusters. Focussing on the methodology of the development of the force fields, they were tested for the prediction of structural parameters, comparing the MM optimized structures with the geometry obtained after an optimization based on density functional theory. Results show that the genetic algorithm converges toward an optimum combination of parameters which successfully reproduces POMs structures with a high degree of accuracy.

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Citations

Sep 8, 2011·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
Aug 14, 2012·Chemical Society Reviews·Xavier LópezJosep M Poblet
Nov 14, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Fu-Qiang ZhangXian-Ming Zhang
Feb 5, 2015·The Journal of Physical Chemistry. a·Maxim V IvanovQadir K Timerghazin
Oct 7, 2021·Journal of Chemical Theory and Computation·Elena Kolodzeiski, Saeed Amirjalayer

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