Erich Vorpagel, Ph.D.

Chief Scientist

3335 Q Ave., K8-83
Richland, WA 99352
USA

E-mail: Erich.Vorpagel@pnl.gov
Phone: (509) 371-6448
Fax: (509) 371-6110
URL: http://emslbios.pnl.gov/id/vorpagel_er

Organization

WR Wiley Environmental Molecular Sciences Laboratory, MSCF Visualization & User Services

Dual Assignment

WR Wiley Environmental Molecular Sciences Laboratory / Molecular Sciences Software

Current Activities and Projects

• Manages the Computational Grand-Challenge projects on the MSCF supercomputer


• Supports visualization and molecular modeling software available to EMSL users


• Collaborates on several computational biochemistry projects

Research Interests

Application of computer aided simulation models and analytic techniques to chemical problems. This includes:
- intermolecular interactions of small and macromolecules
- molecular dynamics
- electronic structures of molecules, ions, and radicals.

Prediction of chemical reactivity and biological activity using
- quantitative structure-activity relationships
- application of artificial intelligence technology.

Past Experience

-Process development chemist for Dow Chemical Company, Pittsburg, California.
-Research chemist at The Du Pont Company, Wilmington, Delaware.
-Project manager QSAR software at Biosym Technologies, San Diego, California.
-Principal Scientist for Molecular Simulations Inc., San Diego, California.

Education

Dr. Vorpagel received a B.S. degree in Chemistry and Biochemistry from U.C. Davis in 1973 and a Ph.D. in Chemistry from U.C. Berkeley in 1981. His research thesis involved both experimental and theoretical studies of substituent effects on acidities of aromatic hydrocarbons.

Selected Publications

• Lin YH, Fiskum SK, Yantasee W, Wu H, Mattigod SV, Vorpagel ER, Fryxell GE, Raymond KN, Xu JD. 2005. "Incorporation of Hydroxypyridinone Ligands into Self-Assembled Monolayers on Mesoporous Supports for Selective Actinide Sequestration." Environ. Sci. & Tech. 39(5):1332-1337.



• Herrmann KA, Wysocki VH and Vorpagel ER. 2005. "Computational Investigation and Hydrogen/Deuterium Exchange of the Fixed Charge Derivative Tris(2,4,6-Trimethoxyphenyl)Phosphonium: Implications for the Aspartic Acid Cleavage Mechanism." J. Amer. Soc. for Mass Spect. 16(7):1067-1080.



• Yang X, XB Wang, ER Vorpagel, and LS Wang. 2004. "Direct Experimental Observation of the Low Ionization Potentials of Guanine in Free Oligonucleotides by Using Photoelectron Spectroscopy." In Proceedings of the National Academy of Sciences of the United States of America 101(51):17588-17592.



• Smith DMA, M Dupuis, ER Vorpagel, and TP Straatsma. 2003. "Characterization of Electronic Structure and Properties of a bis(histidine) Heme Model Complex." Journal of the American Chemical Society 125(9):2711-2717.



• Chen Y, DH Hu, ER Vorpagel, and HP Lu. 2003. "Probing Single-Molecule T4 Lysozyme Conformational Dynamics By Intramolecular Fluorescence Energy Transfer." Journal of Physical Chemistry B 107(31):7947-7956.



• Wang X, ER Vorpagel, X Yang, and LS Wang. 2001. "Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4, H2P2O72-, and H3P3O102- in the Gas Phase." Journal of Physical Chemistry A 105(45):10468-10474.



• Vorpagel ER and VE Golender. 2000. "Apex-3D: Activity Prediction Expert System with 3D QSAR." In Pharmacophore Perception, Development, and Use in Drug Design, ed. O.F. Guner, pp. 129-149. International University Line, La Jolla, CA.



• Golender V, B Vesterman, O Eliyahu, A Kardash, M Kletzkin, M Shokhen and E Vorpagel. 1995. "Knowledge Engineering Approach to Drug Design and Its Implementation in the Apex-3D Expert System." In QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications, ed. F. Sanz, J. Giraldo, F. Manaut, pp. 246-251. Prous Science Publishers.



• Golender VE and ER Vorpagel. 1993. "Computer-Assisted Pharmacophore Identification." In 3D QSAR in Drug Design: Theory Methods and Applications, ed. H. Kubinyi, pp. 137-149. ESCOM Science Publishers.



• Irwin RS and ER Vorpagel. 1993. "Relationships Between Ring Substitution, Chain Conformation in Solution, and Polymer Properties in Aramids." Macromolecules (26)3391-3402.



• Vorpagel ER. 1987. "Molecular Modeling: A Tool for Designing Crop Protection Chemicals." ACS Symposium Series No. 336, in Pesticides: Minimizing the Risks, ed. N.N. Ragsdale and R.J. Kuhr, pp. 115-126. American Chemical Society.