Assistant Professor firstname.lastname@example.org | (575) 646-5210
- M. S. Bashkir State University, Russia (Ufa) 2003
- Ph. D. Institute of Organic Chemistry of Russian Academy of Sciences (Ufa, Russia) / Bashkir State University 2006
- Research Fellow, Institute of Organic Chemistry of Russian Academy of Sciences (Ufa, Russia) 2006-2011
- Postdoctoral Fellow, Marquette University 2011-2016
Discovery of Novel Small Molecules with Unique Electronic Structures and Chemical Bonding. A huge array of small molecules arising from gas-phase reactions of highly reactive radicals have been discovered and studied in the context of atmospheric/astro-chemistry. A number of these small molecules such as nitric oxide (NO), nitroxyl (HNO), nitrosothiol (HSNO) are also highly relevant as bio-messengers. However, many of such small molecules are yet to be discovered. For example, high-level ab initio electronic structure calculations of a previously unknown product of HO• and •NO, i.e. HO-ON, showed that it could exist as a stable molecule despite its remarkably long O–O bond (1.9 Å). This theoretical prediction was verified through an experimental collaboration [Science, 2013, 342, 1354]. This research program aims to investigate the nature of the unique O-O bond in HOON, discover novel molecules with similar bonding, and explore the reactivity landscape of these molecules in the context of atmospheric chemistry and biochemistry.
Machine-Learning Design of Novel Photovoltaic Materials Based on Conceptual Understanding of Electronic Structure Calculations—Navigating into the Future. This research will build on creating a database of structure-property relationship of the energized [i.e. cation-radicals (positive polarons), anion-radicals (negative polarons), dications (positive bipolarons), dianions (negative bipolarons), and charge-separated states (excitons)] polyaromatic compounds of varying degrees of complexity by using electronic structure calculations that are carefully benchmarked against the existing experimental data. Additionally, a library of detailed electronic structure calculations and the theoretical modeling (e.g. multi-state parabolic model) of these varied sets of electro-active molecules will be then utilized to construct/train a genetic algorithm to rapidly tailor/predict next-generation molecules with desired optical and electronic properties for long-range charge transport for modern photovoltaic applications.
Rational Drug Design by Modeling the Protein-Drug Interactions. Drug discovery by Pharma and others often employs a brute-force approach where hundreds and thousands of molecules are tested as drug candidates for inhibition of the function of a protein responsible for a disease. This approach is not only cost prohibitive but has met with very limited success, and this problem is further exacerbated in cases where a disease is classified as orphan disease because the investment required to find a cure is not financially viable for pharmaceutical industries. However, the chemical space of drug candidates can be greatly reduced by using an in silico approach where the structure of the functional pocket can be modeled using a homology modeling (aided by experimental NMR or X-ray crystallography structures of proteins with similar primary sequence of amino acids), and then the molecular docking simulations can be used to find the molecules that fit that pocket and allow for favorable non-covalent interactions. Furthermore, one could use the molecular dynamics simulations to obtain valuable information about the specific mechanism of action of the active pocket, which is necessary for guiding the design of potential drugs that will inhibit only a desired enzyme. The most promising candidates can be used for the experimental screening, and the experimental feedback can be reused in the in silico modeling to generate the next-generation candidates. This research program aims to utilize this approach for the development of a drug for treatment of orphan disease called infantile hemangioma. As numerous drug-development studies could benefit from this approach, we will expand this successfully approbated methodology to other diseases and, ultimately, look into development of a robust protocol for spotting and employing unique features of the catalytic domains of proteins for developments of highly specific drugs that would target only the desired enzyme.