This grant from the Organic Dynamics Program supports the continuing work of Professor Maurice M. Kreevoy at the University of Minnesota. An experimental and theoretical study of hydride donation to NAD+ and abstraction from NADH will be studied. A semi-empirical potential energy surface for the transfer of the hydrogen isotope will be fit to the experimental data and the ability of this surface to predict the reactivity in deuteride transfer will be examined. The computations will use the POLYRATE program to predict the effect of ion pairing and the explicit inclusion of solvent on rate constants and isotope effects. %%% An important pathway for the transfer of electrons to and from organic molecules involves the transfer of a hydride ion, whichis a hydrogen atom with an additional electron. In effect, this type of electron transfer involves the simultaneous transfer of an electron and a hydrogen atom. New methodology will be developed for the study of hydride abstraction from and addition to biologically iomportant molecules. This work will fundametally strengthen our knowledge of reactions of polyatomic substances in solution, and particulary the role of the solvent in such reactions.
