Author

Caroline Davis

University of VirginiaORCID 0000-0003-1190-2045Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Bioinformatics· 1

Signature Assays, Organisms & Methods

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Approach:experimental assay· 1 Research Focus:software / tool· 1

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M. Eric IrrgangiD· 1 shared Peter M. KassoniD· 1 shared

Activity by Year

2022-2022 · peak 1/yr

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2 top collaborators · 1 mutual co-author link

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1 shared paperBioinformatics

M. Eric IrrgangORCID

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1 paper

Recent·Most cited

BioinformaticsPLoS Computational BiologyPeer-reviewedFeb 14, 2022

gmxapi: a Gromacs-native Python interface for molecular dynamics with ensemble and plugin support

M. Eric Irrgang, Caroline Davis, Peter M. Kasson

gmxapi provides a Python interface for GROMACS molecular dynamics simulations, enabling custom plugins, ensemble simulations, and high-level data-flow algorithms.

25 citations

experimental assaysoftware / tool

𝕏 PostBluesky