CORE--COMPUTATIONAL CHEMISTRY AND SIMULATION

University Of Calif-Lawrnc Lvrmr Nat Lab, Livermore CA

Investigators

Linked publications, trials & patents

Abstract

DESCRIPTION (provided by applicant): A common goal for several projects in this program project grant is to relate the biological effects of food mutagens to the underlying chemical processes. The Computational Chemistry and Simulation Core will support these projects by providing quantum chemical calculations of the properties of mutagen metabolites and adducts, and by providing finite-element simulations of heat transport and mutagen formation in cooking meats. This core also includes the basic computer and network support for all simulation work in the program project. The quantum chemical calculations will be used to predict the chemical properties (e.g. stabilities, acid constants, atomic charges) of known mutagens to validate mechanistic hypotheses about their function for Projects 1,3,4, and 6. These simulations will also be used to extend the scope of observed structureactivity relationships by predicting the potencies of novel mutagens for Projects 1 and 6. In support of Projects 1, 3 and 4, we will calculate theoretical analytical data (e.g. UV spectra, HPLC retention times) for hypothesized structures to help interpret and validate experimental results. The finite-element simulations of cooking processes will be used in support of Project 1 to determine the sensitivity of mutagen formation to independent parameters (e.g. pan temperature, meat fat content). These simulations will also be used to design new cooking procedures that minimize mutagen production.