A biomolecular electrostatics solver using Python,GPUs and boundary elements that can handle solvent-filled cavities and Stern layers |
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Authors: | Christopher D Cooper Jaydeep P Bardhan LA Barba |
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Affiliation: | 1. Mechanical Engineering, Boston University, Boston, MA 02215, USA;2. Electrical and Computer Engineering, Northeastern University, Boston, MA 02115, USA |
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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 apbs finite-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 apbs solver, 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 (nvidia Tesla C2075), compared with apbs running 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. |
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Keywords: | Biomolecular electrostatics Implicit solvent Poisson&ndash Boltzmann Boundary element method Treecode Python CUDA |
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