L-2-hydroxyglutarate production arises from non-canonical enzyme function at acidic pH: Docking and MCCE2 calculation data set

L-2-hydroxyglutarate production arises from non-canonical enzyme function at acidic pHContained within are input and output files for the docking and MCCE calculations performed accompanying the manuscript by Intlekofer et al. Inside the zip file, see the `Docking` folder for files used in the docking procedures. Docking was performed using Maestro as part of Schrodinger release 2015-3. See the `MCCE` folder for files used for the MCCE2 calculations for Lactate dehydrogenase A. MCCE calculations were performed using MCCE2 (https://sites.google.com/site/mccewiki/install-mcce). Epik calculations were performed using Schrodinger release 2015-3.