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physics.comp-ph2023★ 7 cited
Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation
Michal Bosy, Matthew W. Scroggs, Timo Betcke +2
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and bound…
physics.chem-ph2023
Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent model
Ian Addison-Smith, Horacio V. Guzmán, Christopher D. Cooper
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the…