Binding energy of trypsin-BPTI complex with PyGBe and APBS

<p>This file bundle includes data, figures and plotting scripts of solvation energy and binding energy calculations for trypsin-BPTI complex using PyGBe and APBS. Errors were calculated with respect to the corresponding extrapolated values (obtained from Richardson extrapolation).</p> <p>This result is part of the paper:</p> <p>—"A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers", Christopher D. Cooper, Jaydeep P. Bardhan, L. A. Barba. <em>Comput. Phys. Comm.</em>, <strong>185</strong>(3):720–729 (March 2014). 10.1016/j.cpc.2013.10.028 // Preprint arXiv:1309.4018</p> <p> </p> <p>PyGBe solves biomolecular electrostatics problems using an implicit-solvent model (Poisson-Boltzmann) and it uses GPU hardware for fast execution. It is written in Python, PyCUDA and CUDA.</p> <p>More information about the PyGBe code in:</p> <p><em>—Validation of the PyGBe code for Poisson-Boltzmann equation with boundary element methods</em>. Christopher Cooper, Lorena A. Barba. figshare.<br></p> <p> </p> <p><strong>Acknowledgement:</strong><br>This research is made possible by support from the Office of Naval Research, Applied Computational Analysis Program, N00014-11-1-0356. LAB also acknowledges support from NSF CAREER award OCI-1149784.</p> <p> </p>