Professor Elfi Kraka

 

Elfi Kraka

    

Professor and Chair

 Office: 231 Fondren Science
Department of Chemistry Phone: (214) 768-1609
Southern Methodist University Fax: (214) 768-4089
PO Box 750314    e-mail:
Dallas, TX 75275-0314    
 

Computational and Theoretical Chemistry (CATCO) Website

    

Education:

  • Ph.D. University of Köln, 1984

  • Postdoctoral research, Argonne National Laboratory, 1985-1987

  • Postdoctoral research at the University of Köln, 1984

  • Assistant professor of Theoretical Chemistry, Göteborg University, 1990-1991

  • Associate professor of Theoretical Chemistry, Göteborg University, 1993-1997

  • Professor of Theoretical Chemistry, Göteborg University, 1997-2005

  • Professor, Department of Chemistry, University of the Pacific, 2005-2009

  • Professor, Department of Chemistry, Southern Methodist University, 2009-

Research Interests:

  • Computer assisted drug design as an efficient tool to cut down the long time needed for the development of a new drug, computer assisted design of new non-toxic enediyne anti-cancer leads; description of natural endiynes; investigation of artimicin (antimalaria drug), resourcin, dopamine, description of the chemical reactivity of acrylamide in heated food

  • Development of new quantum chemical methods, in particular, DFT methods for the description of van der Waals complexes; ROSS-DFT for biradicals, self –interaction free DFT methods.

  • Investigation of the mechanism of chemical reactions with the "Unified Reaction Valley Approach (URVA)", analysis of symmetry-allowed and symmetry-forbidden pericyclic reactions, classification of different types of chemical reactions according to their reaction path curvature patterns.

  • Investigation of the structure and stability of van der Waals complexes, analysis of the forces that act between molecules in bulk matter and investigation of van der Waals interactions between a solute and a solvent or between adsorbed molecules on surfaces.

  • Development of new chemical models and refinement of old chemical models in terms of an analysis of the electron density distribution with emphasis on the elucidation of chemical structure and bonding, (e.g. strain, aromaticity, homoaromaticity). Extension of these models to reacting systems.

Selected Publications:

  • The Reactivity of Calicheamicin g1I in the Minor Groove of DNA: The decisive Role of the Environment. 
E. Kraka, T. Tuttle, and D. Cremer, Chem. Europ. J., 13,9256-9269,2007

  • A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA

  • T. Tuttle, E. Kraka, W. Thiel, and D. Cremer, J. Phys. Chem. B, 111, 8321-8328, 2007.

  • Finding the Transition State of Quasi-barrierless Reactions by a Growing String Method for Newton Trajectories: Application to the Dissociation of Methylenecyclopropene and Cyclopropane. W. Quapp, E. Kraka, and D. Cremer, J. Chem. Phys. A, 111, 11287-11293, 2007.

  • The Mechanism of a Barrierless Reaction: Hidden Transition State and Hidden Intermediate in the Reaction of Methylene with Ethene H. Joo, E. Kraka, W. Quapp, and D. Cremer Mol. Phys., 105, 2697 – 2717, 2007.

  • Design of a New Warhead for the Natural Enediyne Dynemicin A - An Increase of Biological Activity. E. Kraka, T. Tuttle, and D. Cremer, J. Phys. Chem. B, 112, 2661-2670 (2008).

  • Environmental Effects on Molecular Conformation: Bicalutamide Analogs. H. Joo, E. Kraka, and D. Cremer, J. Mol. Struct., THEOCHEM, 862, 66 – 73 (2008).

  • Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes. E. Kraka and D. Cremer, Int. J. Mol. Sci., 9, 926 – 942 (2008).

  • Structure, vibrational spectra, and unimolecular dissociation of gaseous 1-fluoro-1-phenethyl cations. J. Oomens, E. Kraka, M.K. Nguyen, T. H. Morton, J. Phys. Chem., 112, 10774-83 (2008).

  • Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory. D. Cremer , E. Kraka, and M. Filatov, Chem. Phys. Chem., 9, 2510-21 (2008).

  • Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives. W. Li, D. J. Hwang, D. Cremer, H. Joo, E. Kraka, J. Kim, C. R. Ross II, V. Q. Nguyen, J. T. Dalton, and D. D. Miller, Chirality, 21, 578 – 83 (2009).

  • Comparison of Gold Bonding with Mercury Bonding.E. Kraka, M. Filatov, and D. Cremer, Croatica Chim. Acta, 82, 233 - 243 (2009); in honor of Prof. Z. Maksic.

  • Characterization of CF bonds with multiple-bond character: bond lengths, stretching force constants, and bond dissociation energies. E. Kraka and D. Cremer, Chem. Phys. Chem. 10, 686-98 (2009).

  • Description and recognition of regular and distorted secondary structures in proteins using the automated structure analysis method
. S. Ranganathan, D. Izotov, E. Kraka, and D. Cremer, Proteins, 76, 418-38 (2009).

Courses Taught:

  • Molecular Modeling and Computer Assisted Drug Design

  • Applied Computational Chemistry