STUDY OF PROTON TRANSFER BETWEEN THE ENZYME COFACTOR TETRAHYDROBIOPTERIN AND AM

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The purpose of this computational study is to investigate possible proton transfer reactions between the enzyme cofactor 6R(5,6,7,8)-tetrahydrobiopterin and solvent (water), on the one hand, and between the cofactor and relevant amino acid residues in the active site of nitric oxide synthase. We will perform a series of calculations involving: molecular dynamics simulations, QM/MM simulations with the CPMD-Gromcas interface and gaussian DFT calculations. The aim is to determine the reaction enthalpy and activation energies for possible proton transfer reactions of the cofactor. These proton transfer reaction may help elucidate how the cofactor works in transferring electrons to the heme group of NOS.