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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2021
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| Materias: | |
| 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 |