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biomolecular electrostatics :: Lorena A. Barba Group

Lorena A. Barba group

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Best practice is to use \graphicspath{{figs/}} in the preamble of the main .tex file and change to \graphicspath{{./}} when submitting. View // Reply // Retweet // Like

Accepted: Biomolecular electrostatics solver using Python and GPUs

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 »

PyGBe: Python on the surface, GPUs at the heart. BEM solver for Electrostatics of Biomolecules

Poster presented at the GPU Technology Conference, March 2013, San Jose, CA.

It presents the PyGBe code (pronounced 'pig-bee'), which solves the linearized Poisson-Boltzmann equation using a boundary element method, BEM. The underlying dense systems are solved using a Krylov-subspace method, accelerated with... Continue »

"If we continue to lecture, we will very quickly become obsolete." @eric_mazur interview for @EvoLLLution http://t.co/l82DJnFlQg View // Reply // Retweet // Like

Validation of the PyGBe code for Poisson-Boltzmann equation

The PyGBe code solves the linearized Poisson-Boltzmann equation using a boundary-integral formulation. We use a boundary element method with a collocation approach, and solve it via a Krylov-subspace method. To do this efficiently, the matrix-vector multiplications in the Krylov iterations are accelerated with a... Continue »

My talk at the #GPU Technology Conference will be on Thursday 03/21 10AM, session S3394 http://t.co/zGZ6VQtmNo #GTC13 View // Reply // Retweet // Like