The MCCF provides users with accounts on MCCF servers, and helps users maintain these accounts. MCCF Applications Specialist Dr. David Holley collaborates with Core clients to conduct projects and also trains and consults with clients in the application of computational methods and software. These services are outlined below.

  • In order to promote the potential of our computational chemistry tools, MCCF personnel will set up accounts for our clients on MCCF servers and workstations.
  • Dr. Holley can provide different levels of consultation services depending on the clients needs. The services can range from project initiation to completion, which would be done in close collaboration with clients, to training and consultation for users who wish to carry out their own calculations. Areas of particular expertise include protein homology modeling, ligand docking, and molecular dynamics.


The Extreme Science and Engineering Digital Environment (XSEDE; formerly TeraGrid) offers free high-performance and high-throughput computational resources at NSF-sponsored supercomputer sites. Full researcher allocations are granted through a peer-reviewed merit-based application process ( The MCCF promotes efforts to utilize the advanced computing power of the NSF sponsored XSEDE. Prospective XSEDE jobs are first evaluated locally for initial algorithm code performance, parameter optimizations and data stream output storage handling using high powered workstation machines.

The SLC7A11 System xc- glutamate/cystine antiporter (SxC-) is an obligate amino acid exchanger that links the import of L-cystine with the export of L-glutamate across the plasma membrane and its expression is linked to certain types of brain tumor cells. Here we depict a potential SxC- binding site with bound antagonists.