Conformational Dynamics of Small Peptides

小肽的生物学重要性与它们在许多不同类型受体位点的活性有关。小线性肽的构象灵活性作为其环境的函数需要非常准确地理解构象动力学，以便通过计算方法进行预测。本课题将采用随时间变化的红外光谱方法测量构象变化的活化能。多肽的N-H振动运动对几何变化和溶剂相互作用非常敏感。通过实验在皮秒时间尺度上激发一个大的温度跳变，肽的构象重新排列，并且在20纳秒内红外N-H区变化的时间依赖实验测量可以与构象动力学相关。这些数据将允许测试和改进分子动力学模型。这项工作的影响是使各种生物现象中肽相互作用的精确计算预测成为可能。这种准确的预测对于理解结构和功能之间的关系至关重要。

The biological importance of small peptides relates to their activity at receptor sites of many different types. The conformational flexibility of small linear peptides as a function of their environment requires a very accurate understanding of conformational dynamics in order to make predictions by computational methods. This project work will measure the activation energies for conformation changes by time dependent infrared spectroscopic methods. The N-H vibrational motion of peptides is very sensitive to geometric changes and solvent interactions. By experimentally exciting a large temperature jump on a picosecond time scale the peptide conformations rearrange and time dependent experimental measurements of the changes in the N-H region of the infrared over 20 nanoseconds can be related to conformational dynamics. The data will allow testing and refinement of molecular dynamics models. %%% The impact of this work is to enable accurate computational predictions of peptide interactions in a wide variety of biological phenomena. Such accurate predictions are essential to understand structure and function relationships.