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COMPUTATIONAL METHODS FOR STUDYING THE INTERACTION BETWEEN POLYCYCLIC AROMATIC HYDROCARBONS AND BIOLOGICAL MACROMOLECULES
Citation:
Rabinowitz, J. R., S. B. Little, K. W. Brown, AND W. Yang. COMPUTATIONAL METHODS FOR STUDYING THE INTERACTION BETWEEN POLYCYCLIC AROMATIC HYDROCARBONS AND BIOLOGICAL MACROMOLECULES. Presented at International Symposium on Polycyclic Aromatic Compounds, Univ. of Cincinnati, Cincinnati, Ohio, Sept. 9-13/2001.
Description:
Computational Methods for Studying the Interaction between Polycyclic Aromatic Hydrocarbons and Biological Macromolecules .
The mechanisms for the processes that result in significant biological activity of PAHs depend on the interaction of these molecules or their metabolites with biological macromolecules. In this study we examine the various modes of interaction for PAHs and compute their relative magnitudes using classical and quantum mechanical methods. In classical methods, the forces due to the redistribution of charge that results from the interaction (electronic polarization) are often not included. As a result of their extensive pi region PAHs and their metabolites are polarizable molecules. The contribution of polarization to the overall binding energy will be shown. Maps of the capacity of PAHs and their metabolites to interact with their environment through these different modes show the importance of polarizability and possible interaction orientations. The interaction energy for a PAH bound to DNA or the estrogen receptor has been computed from experimentally determined structures using semi-empirical quantum mechanical methods. Decomposition of the interaction energy from these calculations will also demonstrates the features of these molecules that are important for the interaction with large molecules.
This abstract does not necessarily reflect US EPA policy.