One of the overriding goals of the Brown Cancer Center is translational research. One way to achieve this is to provide a conduit for investigators studying particular molecular targets to conduct structure-based drug design. The Molecular Modeling Core Facility is an integral part of the COBRE which is used by all the COBRE investigators and many NIH funded investigators. It provides a natural entryway for structural biological approaches developed by COBRE scientists and through its close interaction with the NMR Center, biophysicists, molecular biologists, chemists, medicinal chemists, computer scientists, and biochemists. The overall goal of the Facility is rationalization, prediction, and design, i.e. the rationalization of experimental data, the prediction of new empirical experiments, and the structure-based drug design of new agents.
The aims of the Core are to: 1. provide equipment and expertise for a variety of modeling applications 2. facilitate structure-based drug design for drug discovery and drug development, including facilitating testing of targeted compounds. 3. provide a bridge between crystallography, NMR, medicinal chemistry, and other disciplines 4. provide a collaborative environment for the BCC 5. inform the Structural Biology Program of advances in the field, and to implement them 6. educate the Structural Biology Program and others on possible enhancements to their research 7. train students on

Public Health Relevance

The Modeling Core is directly involved in drug discovery. It enables almost any investigator to determine if their system is targetable and provides potential compounds for testing as chemical probes or new drugs. This adds a new direct route for translational research that otherwise would not be available to many investigators.

National Institute of Health (NIH)
National Institute of General Medical Sciences (NIGMS)
Center Core Grants (P30)
Project #
Application #
Study Section
Special Emphasis Panel (ZGM1-TWD-C (C3))
Project Start
Project End
Budget Start
Budget End
Support Year
Fiscal Year
Total Cost
Indirect Cost
University of Louisville
United States
Zip Code
Bardi, Gina T; Smith, Mary Ann; Hood, Joshua L (2018) Melanoma exosomes promote mixed M1 and M2 macrophage polarization. Cytokine 105:63-72
Neely, Aaron M; Zhao, Guoping; Schwarzer, Christian et al. (2018) N-(3-Oxo-acyl)-homoserine lactone induces apoptosis primarily through a mitochondrial pathway in fibroblasts. Cell Microbiol 20:
Ikeya, Teppei; Ban, David; Lee, Donghan et al. (2018) Solution NMR views of dynamical ordering of biomacromolecules. Biochim Biophys Acta Gen Subj 1862:287-306
Sabo, T Michael; Gapsys, Vytautas; Walter, Korvin F A et al. (2018) Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing C?H?-C?H? bonds in anti-parallel ?-sheets. Methods 138-139:85-92
Hao, Jiaqing; Zhang, Yuwen; Yan, Xiaofang et al. (2018) Circulating Adipose Fatty Acid Binding Protein Is a New Link Underlying Obesity-Associated Breast/Mammary Tumor Development. Cell Metab 28:689-705.e5
Monsen, Robert C; Trent, John O (2018) G-quadruplex virtual drug screening: A review. Biochimie 152:134-148
Jones, Dominique Z; Schmidt, M Lee; Suman, Suman et al. (2018) Micro-RNA-186-5p inhibition attenuates proliferation, anchorage independent growth and invasion in metastatic prostate cancer cells. BMC Cancer 18:421
Al-Eryani, Laila; Waigel, Sabine; Jala, Venkatakrishna et al. (2017) Cell cycle pathway dysregulation in human keratinocytes during chronic exposure to low arsenite. Toxicol Appl Pharmacol 331:130-134
Ban, David; Iconaru, Luigi I; Ramanathan, Arvind et al. (2017) A Small Molecule Causes a Population Shift in the Conformational Landscape of an Intrinsically Disordered Protein. J Am Chem Soc 139:13692-13700
Ban, David; Smith, Colin A; de Groot, Bert L et al. (2017) Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Arch Biochem Biophys 628:81-91

Showing the most recent 10 out of 55 publications