The code in this repository is intended to reconstitute the work originally described in my dissertation and the related publication.
Unfortanately the work was originally completed using MATLAB, preventing useful extension into other languages or other interesting features, such as web access and live use. Thus I've decided to port the work into Python and eventually to expose the model to an interactive format using the Web.
Caveat emptor: Use git lfs for any changes to files in binary format.
Work used in creating the code herein: McNeely, P. M. (2016). Receptor-receptor, ligand, and membrane interactions of the adenosine A2A receptor (Doctoral dissertation, University of Delaware).
McNeely, P. M., Naranjo, A. N., Forsten-Williams, K., & Robinson, A. S. (2017). A2AR binding kinetics in the ligand depletion regime. SLAS DISCOVERY: Advancing Life Sciences R&D, 22(2), 166-175.
There is a private Bitbucket repository with more information regarding the source data, etc. See bitbucket MATLAB repository for original data source & notes