2.6k citations · 2.6k across the 6 of their papers we have counts for
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Optimized Parallelization of Boundary Integral Poisson-Boltzmann Solvers
Xin Yang, Elyssa Sliheet, Reece Iriye +2
The Poisson-Boltzmann (PB) model governs the electrostatics of solvated biomolecules, i.e., potential, field, energy, and force. These quantities can provide useful information abo…
MLIMC: Machine learning-based implicit-solvent Monte Carlo
Jiahui Chen, Weihua Geng, Guo-Wei Wei
Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become…
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…