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PyGBe - Python, GPUs and Boundary Elements for Biomolecular Electrostatics


PyGBe is a Python library that applies the boundary element method for molecular-electrostatics and simple nanoparticle plasmonics. We treat molecular-electrostatics with a continuum model and handle localized surface plasmon calculations in the quasistatic approximation.

PyGBe provides faster time-to-solution and also new problem-solving options to scientists in molecular biology, biochemistry and applied physics. It can handle solvent-filled cavities and stern layers; solve for protein-surface electrostatic interactions; probe protein orientation near charged nanosurfaces; and localized surface plasmon resonance with an eye towards nano-scale biosensor calculations.


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