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Trajectory-based training enables protein simulations with accurate folding and Boltzmann ensembles in cpu-hours
An ongoing challenge in protein chemistry is to identify the underlying interaction energies that capture protein dynamics. The traditional trade-off in biomolecular simulation between accuracy and computational efficiency is predicated on the assumption that detailed force fields are typically well...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6307714/ https://www.ncbi.nlm.nih.gov/pubmed/30589834 http://dx.doi.org/10.1371/journal.pcbi.1006578 |