L-2-hydroxyglutarate production results from non-canonical enzyme function at acidic pH.zip

Contained within are input and output files for the docking and MCCE calculations performed accompanying the manuscript by Intlekofer et al.   <br>Inzide 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.  <br>See the `MCCE` folder for files used for the MCCE2 calculations for Lactate dehydrogenase A. MCCE calculations were performed using MCCE2 (httpssites.google.comsitemccewikiinstall-mcce).  Epik calculations were performed using Schrodinger release 2015-3.