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PySFD: comprehensive molecular insights from significant feature differences detected among many simulated ensembles
MOTIVATION: Many modeling analyses of molecular dynamics (MD) simulations are based on a definition of states that can be (groups of) clusters of simulation frames in a feature space composed of molecular coordinates. With increasing dimension of this feature space (due to the increasing size or com...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Oxford University Press
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6499238/ https://www.ncbi.nlm.nih.gov/pubmed/30247628 http://dx.doi.org/10.1093/bioinformatics/bty818 |