Conformation, Hydration, Metal Ion Interactions and Aggregation States of Peptides, Proteins and Oligonucleotides

加州大学圣巴巴拉分校的迈克尔·鲍尔斯得到了实验物理化学计划的支持，利用质谱学方法检查具有生物重要性的分子和系统。工作将集中在以下特定领域：(1)寡核苷酸中的双链形成，(2)溶剂化能、熵和诊断，以及(3)金属离子与核苷酸、多肽和蛋白质结合的结构和能量。基于离子迁移率的质谱学将用于结构(横截面)测量，离子中性平衡法将用于水合研究。在所有情况下，高级电子结构计算和/或分子动力学计算都将伴随实验进行。这个项目提供了一个机会，在开发利用质谱学解决生物问题的新方法方面取得重大进展。例如，结果可能有助于揭开根本和实际问题，如水分子与生物分子的结合。学生和博士后助理将在实验和理论方面获得宝贵的研究教育机会，他们将参与设计新的前沿技术方法。

Michael Bowers of the University of California at Santa Barbara is supported by the Experimental Physical Chemistry Program to examine molecules and systems of biological importance, using mass spectrometric methods. Work will focus on the following specific areas: (1) duplex formation in oligonucleotides, (2) solvation energies, entropies, and diagnostics, and (3) structure and energetics of metal ion binding to nucleotides, peptides, and proteins. Ion-mobility-based mass spectrometry will be used for structural (cross-section) measurements and ion-neutral equilibrium methods for hydration studies. High-level electronic structure calculations and/or molecular dynamics calculations will accompany experiment in all cases. This project presents the opportunity to make significant inroads toward developing new ways to solve biological problems using mass spectrometry. For example, outcomes could help unravel fundamental and practical issues such as water molecule binding to biomolecules. Students and postdoctoral associates will have valuable research education opportunities in both experiments and theory, and they will participate in designing new forefront technical methodologies.