STUDY OF PROTON TRANSFER BETWEEN THE ENZYME COFACTOR TETRAHYDROBIOPTERIN AND AM

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 本计算研究的目的是研究辅因子6R(5，6，7，8)-四氢生物蝶呤与溶剂(水)之间，以及辅因子与一氧化氮合酶活性部位的相关氨基酸残基之间可能的质子转移反应。我们将进行一系列计算，包括：分子动力学模拟，CPMD-Gromcas界面的QM/MM模拟和高斯密度泛函计算。目的是确定辅因子可能发生的质子转移反应的反应热和活化能。这些质子转移反应可能有助于解释辅因子如何将电子转移到一氧化氮合酶的血红素基团。

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.