Jeffrey Evanseck

Position Department / Business Unit
Professor Center for Computational Sciences and Department of Chemistry & Biochemistry
Institution Disciplines
Duquesne University Chemistry
City State / Provence
Pittsburgh Pennsylvania
Country Website
U.S.A. link
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Theoretical Biophysical and Physical Organic Chemistry

My computational and theoretical research program is based on the integration of four principal areas of expertise involving molecular dynamics simulations, quantum mechanical methodologies, and algorithm development. Each research area plays a critical role in our efforts to further the scientific advances and discoveries in the following research fields:
• Energy Landscapes: Biomolecular Energy and Motion
• Catalysis of Organic Reactions: Room Temperature Ionic Liquids
• Nanotechnology: Molecular Receptors for Binding and Reactions

Education

B.S., Purdue University; Ph.D., UCLA; Post-Doctoral Studies, Harvard University

Important Articles

Recent Publications
"Density Functional Theory Study of the Aqueous Phase Rate Acceleration and Endo/Exo Selectivity of the Butadiene and Acrolein Diels-Alder Reaction" Kong, S.; Evanseck, J. D. J. Am. Chem. Soc. 2000, 122, 10418-10427.
"Functional Significance of Hierarchical Carbonmonoxy Myoglobin: Conformational Substates and Transitions by Conformational Flooding Simulations" Schulze, B. G.; Grubmüller, H.; Evanseck, J. D. J. Am. Chem. Soc. 2000, 122, 8700-8711.
"Synthesis and Inclusion Complexation Studies of a Novel and Selective Molecular Receptor for 1,4-Disubstituted Benzenes and 4,4'-Disubstituted Biphenyls" Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089.
"Cooperative Role of Arg45 and His64 in the Spectroscopic A3 State of Carbonmonoxy Myoglobin: Molecular Dynamics Simulation, Multivariate Analysis and Quantum Mechanical Computations" Schulze, B. G.; Evanseck, J. D. J. Am. Chem. Soc. 1999, 121, 6444-6454.
"Locally Accessible Conformations of Proteins: Multiple Molecular Dynamics Simulations of Crambin" Caves, L. S. D.; Evanseck, J. D.; Karplus, M. Protein Science 1998, 7, 649-666.
"Inclusion Complexation of Cyclobis(paraquat-p-phenylene) and Related Cyclophane Derivatives with Subsitituted Aromatics: Cooperative Non-Covalent Cavity and External Interactions" Castro, R.; Davidov, P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382.
"The Effect of Sidearm Length and Functionality of p-Substituted Phenyl Derivatives on the Binding with Cyclobis(paraquat-p-phenylene)" Castro, R.; Nixon, K. R.; Evanseck, J. D.; Kaifer, A. E. J. Org. Chem. 1996, 7298-7303.
"The Unexpected Roles of Host Solvation and Guest Polarizability and Maximum Hardness in Supramolecular Inclusion Complexes: A Dual Theoretical and Experimental Study" Castro, R.; Berardi, M. J.; Córdova, E.; Ochoa de Olza, M.; Kaifer, A. E.; Evanseck, J. D. J. Am. Chem. Soc. 1996, 118, 10257-10268.

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