PaperPrediction of drug metabolites using neural machine translationEleni E. Litsa, Payel Das, et al.Chemical Science
PaperMolecular recognition of metabotropic glutamate receptor type 1 (mGluR1): Synergistic understanding with free energy perturbation and linear response modelingSeung-Gu Kang, Payel Das, et al.Journal of Physical Chemistry B
PaperEffects of sequence and solvation on the temperature-pressure conformational landscape of proteinlike heteropolymersSilvina Matysiak, Payel DasPhysical Review Letters
PaperAcceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing UnitsHatem Helal, Jesun Firoz, et al.J. Chem. Inf. Model.
