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 …
Solv: an alternative continuum model implementation based on fixed atomic charges, scaled particle theory, and the atom–atom potential method
Y Minenkov - Journal of Chemical Theory and Computation, 2023 - ACS Publications
An alternative continuum model implementation is reported. The electrostatic contribution to
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …
Biomolecular Electrostatic Phenomena: An Evergreen Field
Microscopic electrostatic phenomena are widely studied in biology due to the great
importance they have in describing molecular behavior in aqueous environments …
importance they have in describing molecular behavior in aqueous environments …
A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model
RA Corrigan, AC Thiel, JR Lynn, TL Casavant… - The Journal of …, 2023 - pubs.aip.org
Computational simulation of biomolecules can provide important insights into protein
design, protein-ligand binding interactions, and ab initio biomolecular folding, among other …
design, protein-ligand binding interactions, and ab initio biomolecular folding, among other …