RUI: The Molecular Basis of Sweet Taste Recognition: A Computational Analysis

目前还不清楚某些化合物的化学性质如何导致 尝起来“甜”。“大多数研究都指出， 刺激分子的分子亚结构应该匹配 细胞上结合位点的某些分子特性 表面。 但有些化合物尝起来很甜， 假设的重要特征，以及一些具有 规定的功能不甜的味道。 该项目将使用一个 一种新的方法， 味觉分子和受体位点，而不是有一个焦点 一个特定的子结构或官能团， 分子。 已知有五类化合物具有甜味或 将研究人类的苦味。 计算设施 将分析整个分子的静电场如何 在实际“结合”之前与受体位点相互作用 发生，并确定分子的最佳取向， 与受体位点吻合 知识之间的关系 分子结构和生物学功能是基础， 了解各种系统，如受体，离子 通道和酶的工作，这项研究的结果将 对所有这些领域都有广泛的影响。 该项目也有一个 强大的本科组成部分，将大大提高 有关机构的科学教育质量。

It remains unclear how the chemistry of certain compounds causes them to taste "sweet." Most studies have addressed how certain molecular substructures of the stimulus molecule should match certain molecular properties of binding sites on the cell surfaces. But some compounds taste sweet without having the presumed important features, and some compounds that have the prescribed features do not taste sweet. This project will use a novel approach utilizing the full three-dimensional structure of tastant molecules and receptor sites, instead of having a focus on just a particular substructure or functional group on the molecule. Five classes of compounds known to have sweet or bitter taste to humans will be studied. Computational facilities will analyze how the electrostatic fields of a whole molecule may interact with the receptor site before the actual "binding" occurs, and determine an optimal orientation of the molecule to fit the receptor site. Knowledge of the relation between molecular structure and biological function is basic to the understanding of how various systems such as receptors, ion channels, and enzymes work, and results from this study will have broad impact on all those fields. This project also has a strong undergraduate component that will considerably enhance the scientific quality of education at the institutions involved.