Peter J. Reilly
Anson Marston Distinguished Professor in Engineering
2031 Sweeney Hall
Iowa State University
Ames, IA 50011-2230
Phone (515)294-5968
Fax (515)294-2689
reilly
iastate.edu
Education
A.B., Chemistry, Princeton, 1960
Ph.D., ChE, Pennsylvania, 1964
Honors and Awards
Archer Daniels Midland/Protein & Co-Products Division Award, American Oil Chemists' Society, 1997 (joint with coauthors S. L. Johansen, A. Sivasothy, M. K. Dowd, and E. G. Hammond)
Phi Kappa Phi Centennial Medalist, 1997
Faculty Citation, Iowa State University Alumni Association, 1997
David R. Boylan Eminent Faculty Award in Research, College of Engineering, Iowa State University, 1996
National Faculty Award, Phi Beta Delta Honor Society for International Scholars, 1995
Fellow, American Institute of Chemical Engineers, 1991
Research Interests
Peter Reilly works in biochemical engineering, and more specifically in using molecular mechanics, molecular dynamics, and quantum mechanics to explore the interactions between substrates and enzyme active sites. He also produces, purifies, and crystallizes enzymes to obtain their three-dimensional structures. He uses liquid and gas chromatography and mass spectroscopy to identify and quantitate components of agricultural and food processing residues.
Other Information
Coordinator, Iowa State University-Université de Lausanne-Ecole Polytechnique Fédérale de Lausanne All-University Exchange, 1985-present.
Research Projects
Computational Analysis of Hydrolase Mechanisms
We are studying α-1,2-mannosidase and members of a number of cellulase families by advanced modeling methods, using available three-dimensional structures as templates, with molecular mechanics, molecular dynamics, and quantum mechanics computational methods. Studying complexes of carbohydrates in the active sites of these hydrolases yields various optimal and suboptimal protein-carbohydrate conformations, and this allows an advanced understanding of protein structure-function relationships and of pathways to and from the transition states of these complexes. We have also developed an advanced parameter set to estimate free energies of carbohydrate docking to proteins, and a computer program to superimpose three-dimensional structures of related proteins.
Production, Crystallization, and Structural Characterization of Bacterial Cellulases
We are producing, purifying, crystallizing, and determining the three-dimensional structures of several bacterial cellulases that convert cellulose to various cellooligosaccharides and are therefore classified as endoglucanases. This will help us to understand better how cellulases work. This project is in collaboration with Clark Ford of the Department of Food Science and Human Nutrition and Richard Honzatko of the Department of Biochemistry, Biophysics, and Molecular Biology.
Determination of Compositions of Agricultural and Food Processing Residues
In collaboration with Steven Trabue of the USDA National Soil Tilth Center, we determine the identities, concentrations, and production pathways of components in various agricultural and food processing residues by gas chromatography and mass spectroscopy. An example is finding the fate of glycerol and propylene glycol added to rumen fluid, where a series of unusual sulfur compounds are produced from propylene glycol, almost completely by abiotic processes.
Recent Publications
Weschayanwiwat, P., J. F. Scamehorn, and P. J. Reilly. Surfactant Properties of Low Molecular Weight Phospholipids. J. Surfact. Deterg., 8, 65 (2005).
Laederach, A., and P. J. Reilly. Protein Recognition of Carbohydrates. Proteins: Struct. Funct. Bioinf., 60, 591 (2005).
Mulakala, C., and P. J. Reilly. Hypocrea jecorina (Trichoderma reesei) Cel7A as a Molecular Machine: A Docking Study. Proteins: Struct. Funct. Bioinf., 60, 598 (2005).
Beisel, C. L., M. K. Dowd, and P. J. Reilly. Conformational Analysis of Gossypol and Its Derivatives by Molecular Mechanics. J. Mol. Struct. (Theochem), 730, 51 (2005).
Mertz, B., R. S. Kuczenski, R. T. Larsen, A. D. Hill, and P. J. Reilly. Phylogenetic Analysis of Family 6 Glycoside Hydrolases. Biopolymers, 79, 197 (2005).
Mulakala, C., and P. J. Reilly. Force Calculations in Automated Docking: Enzyme-Substrate Interactions in Fusarium oxysporum Cel7B. Proteins: Struct. Funct. Bioinf., 61, 590 (2005).
Glatz, C. E., R. Gonzalez, M. E. Huba, S. K. Mallapragada, B. Narasimhan, P. J. Reilly, K. P. Saunders, and J. V. Shanks. Problem-Based Learning Biotechnology Courses in Chemical Engineering. Biotechnol. Prog., 22, 173 (2006).
Hill, A. D. and P. J. Reilly. Comparing Programs for Rigid-Body Multiple Structural Superposition of Proteins. Proteins: Struct. Funct. Bioinf., 64, 219 (2006)
Mulakala, C., W. Nerinckx, and P. J. Reilly. Docking Studies on Glycoside Hydrolase Family 47 Endoplasmic Reticulum α-(1→2)-Mannosidase I to Elucidate the Pathway to the Substrate Tran¬s¬ition State. Carbohydr. Res., 341, 2233 (2006).
Reilly, P. J. Amylase and Cellulase Structure and Function. Chapter 5. Bioprocessing for Value-Added Products from Renewable Resources. S. T. Yang, ed., Elsevier, Amsterdam, pp. 119-130 (2006).
Mulakala, C., W. Nerinckx, and P. J. Reilly. The Fate of β-D-Mannopyranose after Its Formation By Endoplasmic Reticulum α-(1→2)-Mannosidase I Catalysis. Carbohydr. Res., 342, 163 (2007).
Hill, A. D., and P. J. Reilly. Puckering Coordinates of Monocyclic Rings by Triangular Decomposition. J. Chem. Informat. Model., 47, 1031 (2007).
Trabue, S., K. Scoggin, S. Tjandrakusuma, M. A. Rasmussen, and P. J. Reilly. Ruminal Fermentation of Propylene Glycol and Glycerol. J. Agric. Food Chem., 55, 743 (2007).
Mertz, B., A. D. Hill, C. Mulakala, and P. J. Reilly. Automated Docking to Explore Subsite Binding by Glycoside Hydrolase Family 6 Cellobiohydrolases and Endoglucanases. Biopolymers, 87, 249 (2007).
Hill, A. D., and P. J. Reilly. A Gibbs Free Energy Correlation for Automated Docking of Carbohydrates. J. Comput. Chem., in press.
Hill, A. D., and P. J. Reilly. Computational Analysis of Glycoside Hydrolase Family 1 Specificities. Submitted for publication.
Fushinobu, S., B. Mertz, A. D. Hill, M. Hidaka, M. Kitaoka, and Peter J. Reilly. Computational Analyses of the Conformational Itinerary Along the Reaction Pathway of GH94 Cellobiose Phosphorylase. Submitted for publication.
