Prediction of molecular and spectroscopic properties (UV, Infrared, Raman and resonance Raman) and reaction pathways with a special focus on transition and heavy metals compounds. Various applications of electronic structure calculation to enhance understanding of the structure and function of native metals in proteins and toxicity of heavy metals. Research interests and computational application span wide areas of modern chemistry, biochemistry, geochemistry and environmental science.
Read a short article in “Brooklyn College Magazine” Fall 2006 issue, page 9 about Jarzecki’s research interests.
Computers can help to understand the role of metals in biology:
From all elements of the periodic table, carbon, hydrogen, nitrogen, oxygen, phosphorus, and sulfur are the big six building blocks which found the way to all chemistry and biochemistry textbooks as major cellular components of life such as proteins, nucleic acids, lipids-membranes, polysaccharides, and metabolites. Nevertheless it is now known that life cannot survive with only these principle elements and at least 20 additional “inorganic” elements are essential for most forms of life, yet some elements such as lead, arsenic and mercury are extremely poisonous. Through countless years of evolution nature has adopted these essential elements of life to perform diverse functions and processes which include signaling, charge balance and transfer, energy transport and storage, bio mineralization and many others. Toxic elements usually follow the life paths of essential elements but by introducing new coordination preferences and new chemistry they interrupt or inhibit life supporting processes.
Recent advances in biological inorganic chemistry have already impacted both environmental science and medicine but still many relationships between structure and functions remain unknown and new fascinating relationships are being discovered. Modern experimental techniques are developed to understand, elucidate and to reveal structural, mechanistic and genetic underpinnings of these relationships. With the recent great advances in computer technologies, for the first time the state-of-the-art methods of quantum chemistry might have a significant role in design, elucidation, interpretation and guiding these novel experiments and measurements.
Computational modeling in Jarzecki’s research laboratory focus on structure, function, spectroscopic properties and biological paths of the “life” elements, and their changes caused by the toxic elements. With the financial support from the National Institutes of Health he initiated a systematic computational methodology aimed at elucidating the essential connections between lead coordination preferences and lead toxicity. He has developed a reliable modeling of resonance Raman intensity patterns emerging from the UV excitations of lead-thiolate charge transfer bands commonly observed in lead substituted proteins. These simulations allow for spectroscopic characterization of various lead sites in proteins and to bridge spectroscopic observations with the structure and function of lead-binding sites leading to understanding lead poisoning at the molecular level. Jarzecki’s work is designed to exploit the power of computational modeling, in combination with resonance Raman spectroscopy and to provide a fruitful interaction between computations and experiment. Application of similar computational strategies to model other heavy metal toxic ions such as mercury, arsenic, cadmium and chromium are also in progress.