2.6k citations · 2.6k across the 1 of their papers we have counts for
4 papers
Improvements to the APBS biomolecular solvation software suite
Elizabeth Jurrus, Dave Engel, Keith Star +21
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact i…
Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations
Xiu Yang, Huan Lei, Peiyuan Gao +3
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determine…
Multi-shell model of ion-induced nucleic acid condensation
Igor S. Tolokh, Aleksander Drozdetski, Lois Pollack +2
We present a semi-quantitative model of condensation of short nucleic acid (NA) duplexes induced by tri-valent cobalt(III) hexammine (CoHex) ions. The model is based on partitionin…
Continuum Electrostatics Approaches to Calculating ps and s in Proteins
Marilyn R. Gunner, Nathan A. Baker
Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions are dominated by solvation…