Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-Based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

[Image: see text] We present Swarm-CG, a versatile software for the automatic iterative parametrization of bonded parameters in coarse-grained (CG) models, ideal in combination with popular CG force fields such as MARTINI. By coupling fuzzy self-tuning particle swarm optimization to Boltzmann invers...

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Vydáno v:ACS Omega
Hlavní autoři: Empereur-Mot, Charly, Pesce, Luca, Doni, Giovanni, Bochicchio, Davide, Capelli, Riccardo, Perego, Claudio, Pavan, Giovanni M.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2020
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7758974/
https://ncbi.nlm.nih.gov/pubmed/33376921
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c05469
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