个人简介

Ph.D. (1978) University of Georgia: Postdoctoral Fellow: Florida State Univ(1979); Univ California-San Francisco(1980-82)

研究领域

Organic

Dr. Profetas research throughout the past four decades has focused on the development and application of computational chemistry and chemoinformatic tools to facilitate the analysis of drug-receptor interactions, the efficient design and synthesis of biologically active agents and the ability to accurately predict both physico-chemical properties as well as toxicological behavior. He has been involved in the development of the MM2, MM3 (w/Franklin Medalist N. L. Allinger) and AMBER force fields (w/late Prof. P. A. Kollman), the DIVA data analysis program, the toxicological prediction tool TOPKAT, and the ISIS products, co-developed at Glaxo with MDL, Ltd. During his 20 years in the pharmaceutical industry at SKF/Allergan, Glaxo, Monsanto and Millennium, he built Computer-Assisted Drug Discovery groups and served on discovery and development project teams that brought the drugs Tazorac, Imitrex, Zofran, Ultiva and Velcade to market. He has also served as Director, North Carolina Supercomputing Center Research Institute in Res. Triangle Park, NC and Vice President of Chemistry & Scientific Director, GenChemiCs, Inc, a CRO operating out of the NIDUS CENTER, a Monsanto Research Incubator in St. Louis, MO. When he is not working on the curriculum development for Organic and Inorganic Chemistry Lab courses, he is training students in the use of SPARTAN and JMP. In his spare time, Dr. Profeta evaluates the performance of DFT and higher accuaracy ab initio methods to simulate crystalline environments and drug polymorphs. He also explores the application of semi-empirical and ab initio quantum mechanical methods to evaluate the rol

近期论文

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Brent E. Dial, Roger D. Rasberry, Brooke N. Bullock, Mark D. Smith, Perry J. Pellechia, Salvatore Profeta, Jr., Ken D. Shimizu Guest-Accelerated Molecular Rotor Organic Letters 2011, 13, 244-247 S. Profeta, Jr., V. S. Senthil Kumar, R. Austin, S. S. Young Differential Reactivity of Thiophene-2-carboxylic and Thiophene-3-carboxylic Acids. Results from DFT and Hartree-Fock Theory Journal of Molecular Graphics and Modeling 2010, 28, 540-547 J. Yang, M. B. Dewal, S. Profeta, Jr., Y. Li, M. D. Smith, L. S. Shimizu Porous organic crystals as confined environments for selective photodimerization of enones Journal of the American Chemical Society 2008, 130, 612-621 Salvatore Profeta, Jr. Molecular Modeling Kirk-Othmer Encyclopedia of Chemical Technology 2006, 726-768 B. A. Schweitzer, P. J. Loida, C. A. CaJacob, R. C. Chott, E. M. Collantes, S. G. Hegde, P. D. Mosier, S. Profeta, Jr. Discovery of Imidazole Glycerol Phosphate Dehydratase Inhibitors through 3-D Database Searching, Bioorganic and Medicinal Chemistry Letters 2002, 12, 1743-1746