Professor Elfi Kraka
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-
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
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.
The Reactivity of
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,
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).
Orbital-driven van der Waals Complexes. E. Kraka and D. Cremer, Int. J. Mol.
Sci., 9, 926 – 942 (2008).
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
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,
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
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).