Anncolvar: Approximation of Complex Collective Variables by Artificial Neural Networks for Analysis and Biasing of Molecular Simulations

The state of a molecular system can be described in terms of collective variables. These low-dimensional descriptors of molecular structure can be used to monitor the state of the simulation, to calculate free energy profiles or to accelerate rare events by a bias potential or a bias force. Frequent...

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Detalles Bibliográficos
Autores principales: Trapl, Dalibor, Horvacanin, Izabela, Mareska, Vaclav, Ozcelik, Furkan, Unal, Gozde, Spiwok, Vojtech
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6482212/
https://www.ncbi.nlm.nih.gov/pubmed/31058167
http://dx.doi.org/10.3389/fmolb.2019.00025

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6482212/
https://www.ncbi.nlm.nih.gov/pubmed/31058167
http://dx.doi.org/10.3389/fmolb.2019.00025

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