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的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目及 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 本计算研究的目的是调查可能的质子转移反应之间的酶辅因子6 R（5，6，7，8）-四氢生物蝶呤和溶剂（水），一方面，辅因子和相关的氨基酸残基之间的活性部位的一氧化氮合酶。我们将进行一系列的计算，包括：分子动力学模拟，QM/MM模拟与CPMD-Gromcas接口和高斯DFT计算。其目的是确定可能的质子转移反应的辅因子的反应焓和活化能。这些质子转移反应可能有助于阐明辅因子如何将电子转移到NOS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.