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Bioinformatics
Article . 2024 . Peer-reviewed
License: CC BY
Data sources: Crossref
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Bioinformatics
Article . 2024
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DIGITAL.CSIC
Article . 2024 . Peer-reviewed
Data sources: DIGITAL.CSIC
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WatFinder: a ProDy tool for protein–water interactions

Authors: James M Krieger; Frane Doljanin; Anthony T Bogetti; Feng Zhang; Thiliban Manivarma; Ivet Bahar; Karolina Mikulska-Ruminska;

WatFinder: a ProDy tool for protein–water interactions

Abstract

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.

Country
Spain
Keywords

Applications Note, Protein Conformation, Proteins, Water, Molecular Dynamics Simulation, Software

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
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6
Top 10%
Average
Top 10%
15
16
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