2.6k citations · 2.6k across the 2 of their papers we have counts for
5 papers
Accelerating the 3D-RISM theory of molecular solvation with treecode summation and cut-offs
Leighton Wilson, Robert Krasny, Tyler Luchko
The 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such…
A GPU-Accelerated Fast Summation Method Based on Barycentric Lagrange Interpolation and Dual Tree Traversal
Leighton Wilson, Nathan Vaughn, Robert Krasny
We present the barycentric Lagrange dual tree traversal (BLDTT) fast summation method for particle interactions. The scheme replaces well-separated particle-particle interactions b…
Comparison of the MSMS and NanoShaper molecular surface triangulation codes in the TABI Poisson--Boltzmann solver
Leighton Wilson, Robert Krasny
The Poisson-Boltzmann (PB) implicit solvent model is a popular framework for studying the electrostatics of biomolecules immersed in water with dissolved salt. In this model the di…
A GPU-Accelerated Barycentric Lagrange Treecode
Nathan Vaughn, Leighton Wilson, Robert Krasny
We present an MPI + OpenACC implementation of the kernel-independent barycentric Lagrange treecode (BLTC) for fast summation of particle interactions on GPUs. The distributed memor…
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…