ddX: Polarizable continuum solvation from small molecules to proteins
Polarizable continuum solvation models are popular in both, quantum chemistry and in
biophysics, though typically with different requirements for the numerical methods. However …
biophysics, though typically with different requirements for the numerical methods. However …
Some Challenges of Diffused Interfaces in Implicit‐Solvent Models
M Guerrero‐Montero, M Bosy… - Journal of …, 2025 - Wiley Online Library
ABSTRACT The standard Poisson‐Boltzmann (PB) model for molecular electrostatics
assumes a sharp variation of the permittivity and salt concentration along the solute‐solvent …
assumes a sharp variation of the permittivity and salt concentration along the solute‐solvent …
Solution Decomposition for the Nonlinear Poisson–Boltzmann Equation Using the Range-Separated Tensor Format
The Poisson–Boltzmann equation (PBE) is an implicit solvent continuum model for
calculating the electrostatic potential and energies of charged biomolecules in ionic …
calculating the electrostatic potential and energies of charged biomolecules in ionic …
An Investigation of Physics Informed Neural Networks to solve the Poisson-Boltzmann Equation in Molecular Electrostatics
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 of …
partial differential equations that has gained great popularity due to the fast development of …
[PDF][PDF] NUMERICAL ANALYSIS OF COMPLEX PHENOMENA: FROM COMPUTATIONAL FLUID DYNAMICS TO COMPUTATIONAL CHEMISTRY
DRA JHA - iisermohali.ac.in
Differential equations serve as powerful tools for modeling various natural phenomena, with
diffusion-reaction models standing out as a versatile class within the realm of Science. While …
diffusion-reaction models standing out as a versatile class within the realm of Science. While …