This application is the second re-submission of the University of Pittsburgh's graduate training program in computational toxicology. This program is a joint effort of the Department of Environmental and Occupational Health (DEOH) within the Graduate School of Public Health and the Department of Computer Sciences within the School of Arts and Sciences. The program is administratively housed within the DEOH. The program seeks to offer pre- and postdoctoral training that will allow graduates to apply computational techniques to model and develop: (1) toxicological dose-response relationships, (2) three-dimensional ligand-receptor interactions, (3) expert systems to generate hypotheses regarding toxicological phenomena, and (4) mechanistically informative structure activity relationship (SAR) models. SAR-based approaches are a unifying theme of this program. Since the last re- submission physiologically based pharmacokinetic (PBPK) model development has been dropped as a modeling area. The program is highly interdisciplinary in both the makeup of the faculty and the required curriculum. Dr. Herbert S. Rosenkranz, the Program Director, is chair of DEOH and the co-Director, Dr. Bruce Buchanan is a Professor in Department of Computer Sciences. The involved faculty members have a broad range of primary affiliations including the DEOH, Department of Computer Sciences, Biostatistics, Pittsburgh Supercomputer Center, Carnegie Mellon University, and private industry. Two additional faculty have been added since the last re-submission, Dr. Mazdumar (Biostatistics) and Dr. Cunningham (DEOH). The predoctoral curriculum is designed to be integrated and interdisciplinary. Required courses span the disciplines of toxicology (6 credits), exposure assessment (6 credits), biostatistics (9 credits), epidemiology (2 credits), and computational sciences (15 credits). Six credit hours of electives from among these disciplines are required as is participation in the Survival Skills and Ethics Program. Total course credits required are 46 plus 30 research credits for a total of 76 credits. Attendance at departmental seminars and journal club is also required.

National Institute of Health (NIH)
National Institute of Environmental Health Sciences (NIEHS)
Institutional National Research Service Award (T32)
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Environmental Health Sciences Review Committee (EHS)
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Shreffler, Carol K
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University of Pittsburgh
Public Health & Prev Medicine
Schools of Public Health
United States
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Zuckerman, Daniel M; Lyman, Edward (2006) A Second Look at Canonical Sampling of Biomolecules using Replica Exchange Simulation. J Chem Theory Comput 2:12001202
Ytreberg, F Marty; Zuckerman, Daniel M (2004) Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems. J Comput Chem 25:1749-59
Ytreberg, F Marty; Zuckerman, Daniel M (2004) Single-ensemble nonequilibrium path-sampling estimates of free energy differences. J Chem Phys 120:10876-9
Pollack, Noam; Cunningham, Albert R; Rosenkranz, Herbert S (2003) Environmental persistence of chemicals and their carcinogenic risks to humans. Mutat Res 528:81-91
Rosenkranz, Herbert S; Thampatty, Bhavani P (2003) SAR: flavonoids and COX-2 inhibition. Oncol Res 13:529-35
Thampatty, Bhavani P; Rosenkranz, Herbert S (2003) SAR modeling: effect of experimental ambiguity. Comb Chem High Throughput Screen 6:161-6
Rosenkranz, Herbert S (2003) SAR modelling of complex phenomena: probing methodological limitations. Altern Lab Anim 31:393-9
Rosenkranz, Herbert S (2003) Synergy between systemic toxicity and genotoxicity: relevance to human cancer risk. Mutat Res 529:117-27
Rosenkranz, Herbert (2002) A paradigm for determining the relevance of short-term assays: application to oxidative mutagenesis. Mutat Res 508:21-7
Thampatty, Bhavani P; Rosenkranz, Herbert S (2002) Structural concepts in cancer prevention. Eur J Cancer Prev 11 Suppl 2:S76-85