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Abstract Summary We introduce WatFinder, a tool designed to identify and visualize protein–water interactions (water bridges, water-mediated associations, or water channels, fluxes, and clusters) relevant to protein stability, dynamics, and function. WatFinder is integrated into ProDy, a Python API broadly used for structure-based prediction of protein dynamics. WatFinder provides a suite of functions for generating raw data as well as outputs from statistical analyses. The ProDy framework facilitates comprehensive automation and efficient analysis of the ensembles of structures resolved for a given protein or the time-evolved conformations from simulations in explicit water, as illustrated in five case studies presented in the Supplementary Material. Availability and implementation ProDy is open-source and freely available under MIT License from https://github.com/ProDy/ProDy.
Applications Note, Protein Conformation, Proteins, Water, Molecular Dynamics Simulation, Software
Applications Note, Protein Conformation, Proteins, Water, Molecular Dynamics Simulation, Software
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