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PyGBe code for Poisson-Boltzmann equations :: Lorena A. Barba Group

Lorena A. Barba group

PyGBe code for Poisson-Boltzmann equations

Close-up of the surface mesh on a lysozyme molecule, showing the surface charge obtained with PyGBe.

Posted on 02.4.2013

The PyGBe code was released in July 2012 to coincide with the first research presentations at conferences. Christopher Cooper gave a talk at the World Congress in Computational Mechanics, WCCM on his work, and Prof. Barba featured PyGBe on her invited talk at a mini symposium of the Society of Mathematical Biology Annual Meeting.

[UPDATE: The code repository is now on GitHub.]

References

"Validation of the PyGBe code for Poisson-Boltzmann equation with boundary element methods", Christopher D. Cooper, L. A. Barba. (25 January 2013). 10.6084/m9.figshare.154331 // Code repository
Technical Report published on figshare under CC-BY-NC-SA.
"Efficient boundary element method on Python using GPUs", Christopher D. Cooper, L. A. Barba. World Congress on Computational Mechanics (WCCM) (8–13 July 2012), Sao Paulo, Brazil.
Invited: "Protein electrostatics on a desktop using GPU hardware and multipole algorithms", L. A. Barba. The Society for Mathematical Biology Annual Meeting and Conference (25–28 July 2012), Knoxville, TN.
minisymposium on “Electrostatics: numerical algorithms and biological applications”, organized by Yongcheng Zhou (Colorado State University) and Weihua Geng (University of Alabama)