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Assessment of transferable forcefields for protein simulations attests improved description of disordered states and secondary structure propensities, and hints at multi-protein systems as the next challenge for optimization

Continuous assessment of transferable forcefields for molecular simulations is essential to identify their weaknesses and direct improvement efforts. The latest efforts focused on better describing disordered proteins while retaining proper description of folded domains, important because forcefield...

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Detalles Bibliográficos
Autores principales: Abriata, Luciano A., Dal Peraro, Matteo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8120800/
https://www.ncbi.nlm.nih.gov/pubmed/34025949
http://dx.doi.org/10.1016/j.csbj.2021.04.050