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On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge
In the context of the recent SAMPL6 SAMPLing challenge (Rizzi et al. 2020 in J Comput Aided Mol Des 34:601–633) aimed at assessing convergence properties and reproducibility of molecular dynamics binding free energy methodologies, we propose a simple explanation of the severe errors observed in the...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8523005/ https://www.ncbi.nlm.nih.gov/pubmed/34625885 http://dx.doi.org/10.1007/s10822-021-00419-0 |