NSF Young Investigator: Dynamics and Mechanistic Studies of Proton Transfer Reactions

9357408 Truong Thahn Truong博士获得了理论和计算化学计划的NSF青年研究者奖，致力于溶液中质子转移反应的动力学和机制领域的理论研究。 Truong将在以下三个领域进行研究：1）蛋白质中质子转移的动力学和机理研究; 2）非均相催化反应的动力学和机理研究; 3）气相，微溶剂化状态和溶液中化学反应的“直接动力学”研究。 在这些研究中使用的主要方法包括分子轨道理论和分子动力学。 变分过渡态理论计算将采用半经典处理隧道和量子处理振动直接从半经验分子轨道方法。 质子转移在几乎所有的生物系统中都是普遍存在和重要的。尽管有许多实验证据表明在这样的过程中发生了显著的量子效应，但在分子水平上对这个基本过程的详细动力学知之甚少。Truong的研究将探索简单模型系统中的质子转移过程，以更好地阐明DNA碱基对等生物系统的机制。 ***

9357408 Truong Dr. Thahn Truong is supported by an NSF Young Investigator Award from the Theoretical and Computational Chemistry Program to pursue theoretical research in the area of dynamics and mechanisms for proton transfer reactions in solution. Truong will perform studies in the following three areas: 1) dynamics and mechanistic studies of proton transfer in proteins; 2) dynamics and mechanistic studies of heterogeneous catalysis reactions; and 3) "direct dynamics" studies of chemical reactions in gas-phase, microsolvated states, and in solution. The primary methodologies to be used in these studies include molecular orbital theory and molecular dynamics. Variational transition state theory calculations will employ semiclassical treatment for tunneling and quantal treatment for vibrations directly from semiempirical molecular orbital methods. %%% Proton transfer is ubiquitous and important in virtually all biological systems. In spite of much experimental evidence of significant quantum effects occuring in such processes, not a lot is known about the detailed dynamics of this fundamental process at the molecular level. Truong's research will explore the process of proton transfer in simple model systems in order to better elucidate the mechanism for biological systems such as DNA base pairs. ***