Author

José M. Granadino‐Roldán

Universidad de JaénORCID 0000-0002-9527-1158Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Molecular Biology· 1

Signature Assays, Organisms & Methods

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Research Focus:benchmarking· 1 Approach:statistical model· 1

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Antonia S. J. S. MeyiD· 1 shared J. RubioiD· 1 shared Juan J. Pérez González· 1 shared Julien MicheliD· 1 shared Stefano Bosisio· 1 shared

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2019-2019 · peak 1/yr

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1 shared paperMolecular Biology

Antonia S. J. S. MeyORCID

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1 paper

Recent·Most cited

Molecular BiologyPLoS ONEPeer-reviewedMar 12, 2019

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

José M. Granadino‐Roldán, Antonia S. J. S. Mey, Juan J. Pérez González…·Julien Michel

The paper evaluates setup protocols for alchemical free energy calculations on ACK1 inhibitors, finding that manual placement of a bridging water molecule significantly improves accuracy.

17 citations

statistical modelbenchmarking

𝕏 PostBluesky

José M. Granadino‐Roldán · henhao