2.6k citations · 3k across the 23 of their papers we have counts for
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q-bio.BM2017★ 2.6k cited
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…
q-bio.BM2017
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…
q-bio.BM2017★ 1 cited
GIBS: A grand-canonical Monte Carlo simulation program for simulating ion-biomolecule interactions
Dennis G. Thomas, Nathan A. Baker
The ionic environment of biomolecules strongly influences their structure, conformational stability, and inter-molecular interactions.This paper introduces GIBS, a grand-canonical…