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.
• We offer ligand design services using Cresset Flare. Flare can be used to generate small molecule variants that are relatively easy to synthesize and can predict accurate binding affinities for such molecules for a biomolecule using free energy perturbation. A caveat to this method is that you must know the dissociation constant of a small molecule for the biomolecule in question and know the small molecule binding mode. The Hughes lab has successfully used Flare to design novel PPARγ-binding small molecules and predict their binding affinity for PPARγ and can provide input and guidance.

PyMol

The Molecular Computation Core Facility (MCCF, Skaggs 482) is offering University of Montana student, faculty, and staff use of PyMol incentive package for your computational biochemistry needs (download the license and the appropriate PyMol version at https://umt.box.com/s/8arpnsip090ecofl3fyqw8gvifvf45lf). See the PyMol wiki (https://pymolwiki.org/index.php/Main_Page) and PyMol support (https://pymol.org/2/support.html?) for installation and usage instructions.  This PyMol license expires in March of 2024, so look for another announcement early next year. Don't forget to acknowledge the MCCF if you use this licensed PyMol version for a publication. Thanks!