Lorena A. Barba group


Accepted: Biomolecular electrostatics solver using Python and GPUs

Surface charge plot on a lysozyme molecule, obtained using the PyGBe code.

Submitted: 20 September, 2013. Accepted: 24 October, 2013. This paper presents a study of the effect of solvent-filled cavities and Stern layers in a biomolecular electrostatics solver based on a boundary integral formulation. The tool for this study was the PyGBe code: a solver for biomolecular electrostatics using Python, GPUs and boundary elements. To determine... Continue »