Identification and Statistical Analysis of Conserved Waters in Proteins

Identify and analyze conserved waters within crystallographic protein structures and molecular dynamics simulation trajectories. Statistical parameters for each water cluster, informative graphs, and a PyMOL session file to visually explore the conserved waters and protein are returned. Hydrophilicity is the propensity of waters to congregate near specific protein atoms and is related to conserved waters. An informatics derived set of hydrophilicity values are provided based on a large, high-quality X-ray protein structure dataset.


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1.0.0 by Emilio Xavier Esposito, 3 months ago,

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Authors: Emilio Xavier Esposito [aut, cre]

Documentation:   PDF Manual  

MIT + file LICENSE license

Imports bio3d, cowplot, fastcluster, ggplot2, openxlsx, reshape2, scales

Suggests knitr, rmarkdown, testthat

See at CRAN