MOLECULAR DYNAMIC SIMULATION OF THE INTERACTION OF THE ADAPTER WITH THE GENETIC

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。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可在其他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。 使用分子动力学（MD）模拟，计算蛋白质修饰，和一种新的理论方法，确定结构的刚性/灵活性，我们将专注于研究离子型谷氨酸受体（iGluR）的家庭，由于其医学和生物学的重要性。此外，我们将继续研究具有已知和未知三级结构的离子通道蛋白。我们将蛋白质结构的灵活性与其功能特性，如开放通道中的离子渗透和选择性，以及门控中的构象重排相关联。我们计划分析稳定性，即在大小，灵活性和配体结合腔形状不同的蛋白质系统中氢键和疏水接触的形成和断裂的速率和动力学。

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. Using Molecular Dynamics (MD) simulations, computational protein modifications, and a novel theoretical methodology that determines structural rigidity/flexibility, we will concentrate on studying the family of ionotropic glutamate receptors (iGluR) due to their medicinal and biological importance. Also, we will continue to investigate the ion channel proteins with known and unknown tertiary structure. We will correlate flexibility of the protein structure with its functional characteristics, such as ion permeation and selectivity in open channels, and conformational rearrangements in gating. We are planning to analyze stability, i.e. rates and dynamics of formation and breakage of hydrogen bonds and hydrophobic contacts in protein systems that differ by size, flexibility, and a shape of ligand-binding cavities.