Quantifying the Role of Heterogeneity in Mechanisms of Chemical and Biological Processes

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With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Anatoly Kolomeisky of William Marsh Rice University is investigating the effects of heterogeneity in various chemical and biological processes. It is known that identical chemical reactions will never produce the same products at the same times – there will be always some distributions of completion times. Similarly, genetically identical biological cells under the same conditions will never have the same numbers of relevant biological molecules (proteins, DNA, RNA, lipids, etc.). The origin of such divergence is the reality that chemical and biological processes have a random nature and occur in fluctuating environments. Current quantitative analysis of chemical and biological processes, however, neglects the possibility of such variations in properties, mostly due to the lack of proper theoretical methods. Professor Kolomeisky will explore the hypothesis that the divergence in chemical properties not only can be fully accounted for but also might be used as a powerful tool in probing the microscopic mechanisms of underlying chemical and biological processes. Professor Kolomeisky will provide opportunities for high school and undergraduate students from underrepresented groups to participate in this research and to gain valuable training and experience for their future careers. Outreach activities will also include the presentation of chemical shows in local schools, co-organization of an undergraduate chemistry research symposium, public lectures, and continued collaboration with science writers in order to disseminate the obtained knowledge to a general public. The broader impacts of this project will include a multidisciplinary training program for young researchers of different levels that will prepare them better for future technological and industrial challenges.Under this award, Professor Anatoly Kolomeisky and his research group aim to develop a comprehensive theoretical framework to understand the role of heterogeneity in chemical and biological processes by generating quantitative models for several specific phenomena. The scientific program will be pursued by combining analytical models such as chemical master equations and mean-field chemical-kinetic methods, numerical calculations, machine learning and data analysis, as well as Monte Carlo, and full-atomic and coarse-grained molecular dynamics simulations. Obtained theoretical results and predictions will be compared with experimental observations to modify and improve theoretical models. Specific projects will include: (i) investigation of the mechanisms of catalysis by analyzing dynamics of chemical reactions; (ii) understanding and optimizing the function of antimicrobial peptides; (iii) studying the role of heterogeneity in the dynamics of cancer initiation; and (iv) investigating mechanisms of cell lysis. The strategy will be to build simple yet quantitative analytical models that are consistent with all experimental data, clarify the molecular picture of underlying processes, provide clear testable predictions for future experiments, all the while not violating basic laws of chemistry and physics. Successful completion of the proposed work will advance knowledge of fundamental chemical and biological processes.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.