Paper Info
Title
A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers.
Abstract
The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson–Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the added difficulty of treating multiple boundary surfaces. This has hindered meaningful comparisons with volume-based methods, and the effects on accuracy of including these features has remained unknown. This work presents a solver called PyGBe that uses a boundary-element formulation and can handle multiple interacting surfaces. It was used to study the effects of solvent-filled cavities and Stern layers on the accuracy of calculating solvation energy and binding energy of proteins, using the well-known apbsfinite-difference code for comparison. The results suggest that if required accuracy for an application allows errors larger than about 2% in solvation energy, then the simpler, single-surface model can be used. When calculating binding energies, the need for a multi-surface model is problem-dependent, becoming more critical when ligand and receptor are of comparable size. Comparing with the apbssolver, the boundary-element solver is faster when the accuracy requirements are higher. The cross-over point for the PyGBe code is on the order of 1–2% error, when running on one gpu  card (nvidiaTesla C2075), compared with apbsrunning on six Intel Xeon cpu  cores. PyGBe achieves algorithmic acceleration of the boundary element method using a treecode, and hardware acceleration using gpus via PyCuda from a user-visible code that is all Python. The code is open-source under MIT license.
Year
DOI
Venue
2014
10.1016/j.cpc.2013.10.028
Computer Physics Communications
Keywords
Field
DocType
Biomolecular electrostatics,Implicit solvent,Poisson–Boltzmann,Boundary element method,Treecode,Python,CUDA
Poisson–Boltzmann equation,Computer science,Xeon Phi,CUDA,Computational science,Hardware acceleration,Boundary element method,Xeon,Solver,Python (programming language)
Journal
Volume
Issue
ISSN
185
3
0010-4655
Citations 
PageRank 
References 
5
0.64
10
Authors
3
Name
Order
Citations
PageRank
Christopher D. Cooper161.01
Jaydeep P. Bardhan2568.55
Lorena A. Barba3527.70