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physics.chem-ph2026
All-atomistic Transferable Neural Potentials for Protein Solvation
Rishabh Dey, Salvina Sharipova, Konstantin Popov
Implicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, it…
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…