Dedman Family Distinguished Professor and Chair, Department of Chemistry; Head of the Computational & Theoretical Chemistry Group (CATCO) at SMU
Professor Elfi Kraka is the Dedman Family Distinguished Professor and Chair, Department of Chemistry, and the Head of the Computational & Theoretical Chemistry Group (CATCO) at SMU.
Her current research interests include:
- Quantum chemical study of the reaction mechanism and reaction dynamics with CATCO’s Unified Reaction Valley Approach (URVA) visualizing all breaking/forming processes via the reaction path curvature; collection of a chemical reaction library including homogenous catalytic reactions and enzyme catalysis; new Novo design rules for eco-friendly and energy-conserving catalysts.
- Decoding chemical information embedded in modern vibrational spectroscopy data with CATCO’s Local Vibrational Mode Theory; quantitative assessment of chemical bonding and weak chemical interactions in molecules and solids; including the design of the next generation of molecular mechanics force fields based on local mode information and machine learning, in particular for metal-ligand bonding.
- Development of design concepts for recycling of uranium and other radioactive waste, e.g., from fracking processes. This research is strongly based on CATCO’s relativistic 4 component NESC computer programs, which are essential for the accurate description of heavy metals.
- Simulation of extraterrestrial compounds and their chemical reactions at extreme temperature and pressure including extraplanetary ices.
- Combination of CATCO’s Automated Protein Structure Analysis (APSA) software with deep learning algorithms for the characterization and prediction of protein properties and their interactions with small molecules.
- Development of an AI supported computer assisted drug design platform – from macro to microscale covering the drug design process from screening libraries of potential candidates to the quantum chemical optimization of most potential candidates, with an emphasis on covalent binders.
The mission of CATCO is i) to develop modern quantum chemical tools and to apply these tools to shorten and facilitate chemical discovery processes, avoid costly and/or dangerous experiments, and obtain information not amenable to experiment; ii) to develop design concepts for new materials and their chemical reactions; iii) to train the next generation computational chemistry workforce with SMU’s unique Ph.D. program in theoretical and computational chemistry. Both CATCO’s research and education are strongly connected to SMU’s Center for Scientific Computing.
Elfi Kraka in the News