THEORY OF BIOMOLECULAR DIFFUSION

处理生物分子扩散的四个不同的理论项目 都是有计划的。(1)将开发数值方法来表征 柔性生物分子的整体扩散运动，包括所产生的影响 与其他分子的相互作用。(2)结合部位的影响 扩散影响的反应速率的动力学将通过使用 解析模型和数值模型。(3)多肽的螺旋-螺旋转变 将通过计算机模拟来研究水中的。(四)选择方法 多维扩散活化中的最佳反应坐标 将开发工艺。这项工作的长期目标是 提供详细的了解和计算方法 激素受体结合等过程的动力学 底物结合或酶释放产物。以下是实现以下目标的一些方法 还将有助于解释来自 实验(例如，核磁共振弛豫、荧光去偏) 生物分子的扩散运动。

Four separate theoretical projects that deal with biomolecular diffusion are planned. (1) Numerical methods will be developed to characterize the overall diffusional motion of flexible biomolecules, including effects due to interactions with other molecules. (2) The effects of binding site dynamics on diffusion-influenced reaction rates will be studied by use of analytic and numerical models. (3) Helix-coil transitions of polypeptides in water will be studied by computer simulation. (4) Methods for choosing the optimum reaction coordinate in multidimensional diffusional activated processes will be developed. The long-term objectives of this work are to provide a detailed understanding of and computational methods for the kinetics of such processes as hormone-receptor binding and substrate-binding or product-release from enzymes. Some of the methods to be developed will also facilitate the interpretation of data from experiments (e.g., NMR relaxation, fluorescence depolarization) that probe biomolecular diffusional motions.