Repository for CADD efforts targeting enzymes relevant in type 2 diabetes
Provided are pharmacophores (.ph4 format), coordinate and topology files, and force field files for selected lead compounds for the following enzymes:
* NtMGAM
* CtMGAM
* alpha-Amylase
All coordinates, topologies, and force field files are provided for the CHARMM additive and Drude polarizable force fields.
Esmat Mohammadi (esmat@vt.edu)
Justin Lemkul (jalemkul@vt.edu)