Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field (Articolo in rivista)

Type
Label
  • Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct4005036 (literal)
Alternative label
  • Filip Leonarski, Fabio Trovato, Valentina Tozzini, Andrzej Les, and Joanna Trylska (2013)
    Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filip Leonarski, Fabio Trovato, Valentina Tozzini, Andrzej Les, and Joanna Trylska (literal)
Pagina inizio
  • 4874-4889 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/ct4005036 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 9 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Centre of New Technologies, University of Warsaw, Z?wirki i Wigury 93, Warsaw 02-089, Poland Faculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, Poland NEST, Istituto Nanoscienze - Cnr, Scuola Normale Superiore and Center of Nanotechnology and Innovation, IIT, Piazza San Silvestro 12, 56127 Pisa, Italy NEST, Istituto Nanoscienze - Cnr and Scuola Normale Superiore, Piazza San Silvestro 12, 56127 Pisa, Italy (literal)
Titolo
  • Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field (literal)
Abstract
  • Simulations using residue-scale coarse-grained models of biomolecules are less computationally demanding than simulations employing full-atomistic force fields. However, the coarse-grained models are often difficult and tedious to parametrize for certain applications. Therefore, a systematic and objective method to help develop or adapt the coarse-grained models is needed. We present an automatic method that implements an evolutionary algorithm to find a set of optimal force field parameters for a one-bead coarse-grained model. In addition to an optimized force field, parameter correlations and significance of the potential energy terms can be determined. The method is applied to two classes of problems: the dynamics of an RNA helix and the RNA structure prediction. (literal)
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