Molecular Computation Core Facility

Mission Statement

The Molecular Computational Core Facility (MCCF) offers expertise and resources to UM faculty to conduct specific types of computational projects in the area of macromolecular chemistry. These principally include:

  • Generation of atomic models of proteins using current sequence alignment methods and pertinent experimental information;
  • Calculation of molecular dynamics trajectories of macromolecules and macromolecular complexes with large and small molecule ligands;
  • Computational docking of small molecule ligands into macromolecular binding sites, based on relevant experimental information.

Allied activities include pharmacophore generation and analysis, ligand and drug design and prediction of pharmacokinetic properties. 

The MCCF provides UM investigators, their students, fellows, and staff with computational resources, training and collaborative assistance in conducting computational projects. To this end, the MCCF houses facilities for high-performance computing, and state-of-the-art software suites and platforms. 

A glutamate transport protein is depicted as a trimer embedded in a lipd membrane with a bound inhibitor.