The goal of the Molecular Computational Core Facility (MCCF) is to provide the greater CBSD community at the University of Montana and its Project Investigators with a discovery platform that integrates computational chemistry and bioinformatics with laboratory-derived data sets. To accomplish this, the MCCF offers the computational resources, training, and expertise to help investigators design and implement research strategies that involve theoretical modeling using MCCF resources. The MCCF has particular expertise in structure-based ligand design, molecular dynamics and ligand docking. The Core supports computational quantum mechanics calculations and a broad array of other computational tools and methods to provide investigators with options to reach their individual research goals in an efficient and cost-effective manner. Collaboration is at the core of research strategies designed in the MCCF. That is, the theoretical nature of research in the MCCF usually necessitates experimental validation, underpinning its long-standing philosophy to promote iterative computational and experimental methods.
The specific aims of the MCCF are: 1, to provide informed guidance to help investigators in the greater CBSD community at the University of Montana to formulate efficient computational strategies optimized for their individual research needs, and to give stable access to the computational tools, training, and expertise that will continue to help investigators attain their research goals in a timely and cost-effective manner; 2, to maintain current Core infrastructure, and to appropriately expand the Core's computational capabilities to meet the research needs of investigators; 3, to collaborate with COBRE Project Investigators and research Cores to design and implement integrated computational and biophysical strategies to realize their research goals; and 4, to continue to reach out to the greater University of Montana community by offering workshops highlighting the capabilities of specific computational tools, and by offering intense individual training through the CBSD Core Fellowship Program, and access to the National XSEDE supercomputer network.

National Institute of Health (NIH)
National Institute of General Medical Sciences (NIGMS)
Exploratory Grants (P20)
Project #
Application #
Study Section
Special Emphasis Panel (ZGM1)
Project Start
Project End
Budget Start
Budget End
Support Year
Fiscal Year
Total Cost
Indirect Cost
University of Montana
United States
Zip Code
Beamer, Celine A; Kreitinger, Joanna M; Cole, Shelby L et al. (2018) Targeted deletion of the aryl hydrocarbon receptor in dendritic cells prevents thymic atrophy in response to dioxin. Arch Toxicol :
Bhattacharya, Subhrajit; Khatri, Alpa; Swanger, Sharon A et al. (2018) Triheteromeric GluN1/GluN2A/GluN2C NMDARs with Unique Single-Channel Properties Are the Dominant Receptor Population in Cerebellar Granule Cells. Neuron 99:315-328.e5
Riel, Asia Marie S; Decato, Daniel A; Sun, Jiyu et al. (2018) The intramolecular hydrogen bonded-halogen bond: a new strategy for preorganization and enhanced binding. Chem Sci 9:5828-5836
Stump, Sascha; Mou, Tung-Chung; Sprang, Stephen R et al. (2018) Crystal structure of the major quadruplex formed in the promoter region of the human c-MYC oncogene. PLoS One 13:e0205584
Secor, Patrick R; Michaels, Lia A; Ratjen, Anina et al. (2018) Entropically driven aggregation of bacteria by host polymers promotes antibiotic tolerance in Pseudomonas aeruginosa. Proc Natl Acad Sci U S A 115:10780-10785
Hansen, Kasper B; Yi, Feng; Perszyk, Riley E et al. (2018) Structure, function, and allosteric modulation of NMDA receptors. J Gen Physiol 150:1081-1105
Brust, Richard; Shang, Jinsai; Fuhrmann, Jakob et al. (2018) A structural mechanism for directing corepressor-selective inverse agonism of PPAR?. Nat Commun 9:4687
Day, Nicholas J; Ellenbecker, Mary; Voronina, Ekaterina (2018) Caenorhabditis elegans DLC-1 associates with ribonucleoprotein complexes to promote mRNA regulation. FEBS Lett 592:3683-3695
Gates, Christina; Backos, Donald S; Reigan, Philip et al. (2018) Isoxazolo[3,4-d]pyridazinones positively modulate the metabotropic glutamate subtypes 2 and 4. Bioorg Med Chem 26:4797-4803
Tait Wojno, Elia D; Beamer, Celine A (2018) Isolation and Identification of Innate Lymphoid Cells (ILCs) for Immunotoxicity Testing. Methods Mol Biol 1803:353-370

Showing the most recent 10 out of 108 publications