The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Polarizable continuum solvation models are popular in both, quantum chemistry and in
biophysics, though typically with different requirements for the numerical methods. However …

Computational protein design, ab initio protein/RNA folding, and protein–ligand screening
can be too computationally demanding for explicit treatment of solvent. For these …

Computational simulation of biomolecules can provide important insights into protein
design, protein-ligand binding interactions, and ab initio biomolecular folding, among other …

The Linearized Poisson–Boltzmann (LPB) equation is a popular and widely accepted model
for accounting solvent effects in computational (bio-) chemistry. In the present article, we …

Computational protein design, ab initio protein/RNA folding, and protein-ligand screening
can be too computationally demanding for explicit treatment of solvent. For these …