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math.NA2025
Fast tensor-based electrostatic energy calculations in the perspective of protein-ligand docking problem
Peter Benner, Boris N. Khoromskij, Venera Khoromskaia +1
We propose and justify a new approach for fast calculation of the electrostatic interaction energy of clusters of charged particles in constrained energy minimization in the framew…
math.NA2021★ 1 cited
Solution decomposition for the nonlinear Poisson-Boltzmann equation using the range-separated tensor format
Cleophas Kweyu, Venera Khoromskaia, Boris Khoromskij +2
The Poisson-Boltzmann equation (PBE) is an implicit solvent continuum model for calculating the electrostatic potential and energies of ionic solvated biomolecules. However, its nu…