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physics.chem-ph2024
An Investigation of Physics Informed Neural Networks to solve the Poisson-Boltzmann Equation in Molecular Electrostatics
Martin A. Achondo, Jehanzeb H. Chaudhry, Christopher D. Cooper
Physics-informed neural networks (PINN) is a machine learning (ML)-based method to solve partial differential equations that has gained great popularity due to the fast development…
physics.chem-ph2024
Some challenges of diffused interfaces in implicit-solvent models
Mauricio Guerrero-Montero, Michal Bosy, Christopher D. Cooper
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The disco…