2 papers
physics.chem-ph2026
Extending machine learning model for implicit solvation to free energy calculations
Rishabh Dey, Michael Brocidiacono, Kushal Koirala +2
The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to…
q-bio.QM2025
Look mom, no experimental data! Learning to score protein-ligand interactions from simulations
Michael Brocidiacono, James Wellnitz, Konstantin I. Popov +1
Despite recent advances in protein-ligand structure prediction, deep learning methods remain limited in their ability to accurately predict binding affinities, particularly for nov…