PROTON TRANSPORT MECHANISM

质子穿过生物膜的运输机制将被研究， 理论方法 正在调查的机制涉及转移 质子从一个残基的hudgrogen键合链内， 跨膜蛋白质。 这种质子传导的方式 在许多生物过程中发挥着重要作用， 光合作用和线粒体氧化磷酸化。 量子 将进行化学计算以确定 蛋白质中的质子转移 作为三维结构的 蛋白质使各种不同类型和几何形状的 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，以方便应用 非常精确的技术，包括大型基本集和电子 相关性 这些系统的简单性将允许集中 注意质子转移过程的基础知识， 影响数据的模糊。 模型的尺寸将逐渐 放大到每个蛋白质残基的更合适的表示， 确保结果的可靠性。 数据将被仔细检查， 电子再分配与质子能量学的关系 转移，以建立对预测的能量有用的关系 大系统的基本原理。 下一步的科研 包括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.