PROTON TRANSPORT MECHANISM

质子在生物膜上的传输机制将通过 理论方法。正在调查的机制涉及转移 来自Hudgrogen键链的一个残基的质子 跨膜蛋白传递到下一个。这种质子传导方式出现了 在许多生物过程中发挥普遍作用，包括 光合作用和线粒体氧化磷酸化。量子 将进行化学计算来确定分子的能量 蛋白质中的质子转移。作为的三维结构， 蛋白质构成了各种各样的不同类型和几何结构的 氢键几何构型。计算将首先在系统上执行 由每个残留物的小模型组成，以便于应用 非常精确的技术，包括大的基本集合和电子 相关性。这些系统的简单性将允许集中 关注无竞争质子转移过程的基础知识 模糊数据的效果。模型的尺寸将逐渐增加到 放大到更合适的每个蛋白质残基的表示 确保结果的可靠性。将仔细检查数据以确定 质子的电子再分布与能量学的关系 转移：建立对预测宇宙能量学有用的关系 从第一原则开始的大型系统。研究的下一步 涉及使用计算的能量学来获得关于 质子转移过程。这些数据对于我们理解 生物质子传输机制的效率和时间尺度。

A mechanism of proton transport across biomembranes will be studied by theoretical methods. The mechanism under investigation involves transfer of protons from one residue of a hudgrogen bonded chain within a transmembrane protein to the next. This means of proton conduction appears to play a prevalent role in a number of biological processes including photosynthesis and mitochodrial oxidative phosphorylation. Quantum chemical calculations will be performed to determine the energetics of proton transfers in proteins. As the three-dimensional structure of proteins makes for a wide diversity of different types and geometries of hydrogen bond geometry. Calculations will be performed first upon systems composed of small models of each residue to facilitate the application of very accurate techniques including large basic sets and electron correlation. The simplicity of these systems will allow a focusing of attention upon the basics of the proton transfer process without competing effects obscuring the data. The sizes of the models will gradually be enlarged to more appropriate representations of each protein residue to ensure the reliability of the results. Data will be carefully examined for corrlations between electronic redistributions and energetics of proton transfer to establish relationships useful for predictions of energetics of large systems from first lprinciples. The next step of the research involves using the calcuated energetics to obtain kinetic information about the proton transfer process. This data is vital to our understanding of the efficiency and time-scale of the biological proton transport mechanism.