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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Detalhes bibliográficos
Publicado no:Front Mol Biosci
Main Authors: Errica, Federico, Giulini, Marco, Bacciu, Davide, Menichetti, Roberto, Micheli, Alessio, Potestio, Raffaello
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2021
Assuntos:
Molecular Biosciences
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8116519/
https://ncbi.nlm.nih.gov/pubmed/33996896
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2021.637396
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