RUI: Calculating Acid Dissociation Constants in Aqueous Solution

汉密尔顿学院的乔治希尔兹获得了理论和计算化学项目的RUI奖，用于研究水溶液中酸解离常数的计算。本研究的目的是确定准确计算pKa值的最佳计算方法和程序。PI正在使用各种量子化学方法和热力学循环对广泛的分子进行系统研究。明确的水分子的氢键在溶液中的离子的具体影响也正在调查。在一个特别独特的功能的研究计划，pKa值的组氨酸在一系列广泛的肽序列正在调查，允许理论预测的条件下，这两个氮将成为质子化，信息是尚未实验。该项目对未来科学家的培训产生了更广泛的影响，并且完全由本科生进行，其中许多人已经参与了PI建立的一些项目，其中一些项目由NSF资助，例如NSF-STEP计划。研究中使用的设备是通过MERCURY联盟建立的，该联盟也由PI领导，并得到NSF的部分支持，该联盟汇集了该地区几个本科院校的一些教师。

George Shields of Hamilton College is supported by an RUI award from the Theoretical and Computational Chemistry program for research involving the calculation of acid dissociation constants in aqueous solution. The goal of the research is to identify the best computational methods and procedures for the accurate calculation of pKa values. The PI is using a variety of quantum chemistry methods and thermodynamic cycles to carry out a systematic study of a broad range of molecules. The specific effects of hydrogen bonding of explicit water molecules to the ions in solution are also being investigated. In one particularly unique feature of the research program, pKa values for histidines in a wide array of peptide sequences are being investigated, allowing theoretical prediction of conditions under which both nitrogens will become protonated, information that is not yet available experimentally. The project is having a broader impact in the training of future scientists and is being carried out entirely with undergraduates, many of whom are already involved in a number of projects established by the PI, some of which have been funded by NSF, such as the NSF-STEP program. The equipment to be used in the research has been established through the MERCURY Consortium, also headed up by the PI and partially supported by the NSF, which brings together a number of faculty at several undergraduate institutions in the region.