A Deep Graph Network–Enhanced Sampling Approach to Efficiently Explore the Space of Reduced Representations of Proteins

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless development of computer architectures and algorithms. The consequent explosion in the number and extent of MD trajectories induces the need for automated methods to rationalize the raw d...

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Detalles Bibliográficos
Autores principales: Errica, Federico, Giulini, Marco, Bacciu, Davide, Menichetti, Roberto, Micheli, Alessio, Potestio, Raffaello
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8116519/
https://www.ncbi.nlm.nih.gov/pubmed/33996896
http://dx.doi.org/10.3389/fmolb.2021.637396

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8116519/
https://www.ncbi.nlm.nih.gov/pubmed/33996896
http://dx.doi.org/10.3389/fmolb.2021.637396

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