Author

A. Kells

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Biochemistry· 1

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Research Focus:benchmarking· 1 Approach:deep learning· 1 Research Focus:differential expression· 1 Research Focus:drug response / drug discovery· 1 Assay:multiome· 1 Approach:statistical model· 1 Assay:structural biology· 1

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D. Pramanik· 1 shared P. Tiwary· 1 shared Z. Smith· 1 shared

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2019-2019 · peak 1/yr

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1 shared paperBiochemistry

D. Pramanik

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1 paper

Recent·Most cited

Can one trust kinetic and thermodynamic observables from biased metadynamics simulations: detailed quantitative benchmarks on millimolar drug fragment dissociation

D. Pramanik, Z. Smith, A. Kells, P. Tiwary

This study benchmarks infrequent metadynamics against unbiased MD simulations to assess the reliability of kinetic and thermodynamic observables for ligand dissociation from FKBP.

bioRxiv · Feb 25, 2019Biochemistry