RUI: Equilibrium Studies of Solution-Phase Self-Assembly

RUI：溶液相自组装的平衡研究

• 批准号: 1310402
• 负责人: Douglas Vander Griend
• 金额: $ 18万
• 依托单位: Calvin University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1310402&HistoricalAwards=false
• 关键词: RUI; Equilibrium; Studies; Solution; Phase

In this project funded by the Macromolecular, Supramolecular and Nanochemistry Program of the Chemistry Division and the Computational and Data-Enabled Science and Engineering Program, Douglas Vander Griend of Calvin College will study the step-by-step thermodynamic processes that lead to solution-phase self-assembly of supramolecular structures. To characterize such ensembles of molecules, equilibrium-restricted factor analysis (ERFA), a powerful mathematical deconvolution technique, is used on composite data. Specifically, raw absorbance data from a UV-Vis spectrophotometric titration can be modeled in order to ascertain 1) the number of distinct chemical species in solution, 2) the spectroscopic signature of each, and 3) the equilibrium constants for the reactions between them. In all, three supramolecular systems will be studied using this technique. Obtaining such detailed information about a system without having to chemically isolate any of the components will unlock the key design elements for various types of synergistic molecular organization. The broader impacts involve training undergraduate students, networking with collaborators and other researchers around the world to share knowledge about various forms of factor analysis, and making Sivvu?, the software program for ERFA, available through the internet.Whether it is inside our bodies, as part of nanoscale machines, or as effective chemical sensors, molecules do some of their best work as ensembles; however, characterizing groups of various types of molecules and how they cooperate with each other is no straightforward task. Sometimes each component can be isolated and studied, but usually this method is unhelpful for sorting out how the components interact. This research project seeks to address this challenge by collecting data on a system as a whole, and then using powerful mathematical techniques to model the different molecules according to precise chemical laws. The specific focus is to probe how biomolecules rearrange themselves in solution and how smaller molecules join together to encapsulate target molecules. This research should help scientists understand how molecules specifically interact with each other in larger groups, and could lead to ways to design systems to perform useful technological functions.

在这个由化学系的大分子，超分子和纳米化学计划以及计算和数据使能科学与工程计划资助的项目中，卡尔文学院的道格拉斯范德格里恩德将研究导致超分子结构的溶液相自组装的逐步热力学过程。为了表征这样的分子集合，平衡限制因子分析（ERFA），一个强大的数学反卷积技术，用于复合数据。具体而言，可以对来自UV-Vis分光光度滴定的原始吸光度数据进行建模，以确定1）溶液中不同化学物质的数量，2）每种化学物质的光谱特征，以及3）它们之间反应的平衡常数。总之，三个超分子系统将使用这种技术进行研究。 获得关于系统的如此详细的信息而不必化学隔离任何组分将解锁各种类型的协同分子组织的关键设计元素。更广泛的影响包括培训本科生，与世界各地的合作者和其他研究人员建立网络，分享有关各种形式的因素分析的知识，并使Sivvu？，无论是在我们的身体内，作为纳米机器的一部分，还是作为有效的化学传感器，分子作为整体发挥着最好的作用;然而，表征各种类型分子的群体以及它们如何相互合作并不是一项简单的任务。有时每个组件都可以被隔离和研究，但通常这种方法对整理组件如何交互没有帮助。该研究项目旨在通过收集整个系统的数据来应对这一挑战，然后使用强大的数学技术根据精确的化学定律对不同的分子进行建模。具体的重点是探索生物分子如何在溶液中重新排列，以及更小的分子如何结合在一起以封装目标分子。这项研究应该有助于科学家了解分子如何在更大的群体中相互作用，并可能导致设计系统以执行有用的技术功能的方法。

项目成果

Detailed Spectroscopic and Thermodynamic Characterization of Nickel(II) Complexes with Methyl/pyridine Attained via Factor Analysis

通过因子分析获得镍 (II) 与甲基/吡啶配合物的详细光谱和热力学表征

• 发表时间: 2013
• 期刊: Journal of undergraduate chemistry research
• 作者: Vander Griend, Douglas A;Bediako, Daniel K
• 通讯作者: Bediako, Daniel K

Sensitivity limits for determining 1:1 binding constants from spectrophotometric titrations via global analysis

通过全局分析从分光光度滴定确定 1:1 结合常数的灵敏度极限

• DOI: 10.1002/cem.3119
• 发表时间: 2019
• 期刊: Journal of Chemometrics
• 影响因子: 2.4
• 作者: Kazmierczak, Nathanael P.;Chew, Joyce A.;Michmerhuizen, Anna R.;Kim, Seong Eun;Drees, Zachary D.;Rylaarsdam, Andrew;Thong, Tasha;Van Laar, Luke;Vander Griend, Douglas A.
• 通讯作者: Vander Griend, Douglas A.

The crystal structure of a valinomycin•2Ca 2+ complex and the multi-step solution equilibria in acetonitrile characterised by 1 H NMR, UV–Vis, and mass spectrometry

缬氨霉素·2Ca 2 配合物的晶体结构以及通过 1 H NMR、UV-Vis 和质谱表征的乙腈多步溶液平衡

• DOI: 10.1080/10610278.2016.1186276
• 发表时间: 2016
• 期刊: Supramolecular Chemistry
• 影响因子: 3.3
• 作者: Contractor, Alisha A.;Kazerouni, Amaan M.;Michmerhuizen, Anna R.;Falkenberry, Margaret L.;Segovia, Rigoberto;Blair, Nicholas M.;Kim, SeongEun;Vander Griend, Douglas A.;Bacsa, John;Khan, Farooq A.
• 通讯作者: Khan, Farooq A.

Modeling Methylene Blue Aggregation in Acidic Solution to the Limits of Factor Analysis

• DOI: 10.1021/ac303271m
• 发表时间: 2013-01-15
• 期刊: ANALYTICAL CHEMISTRY
• 影响因子: 7.4
• 作者: Golz, Emily K.;Vander Griend, Douglas A.
• 通讯作者: Vander Griend, Douglas A.

Fricke-gel dosimeter: overview of Xylenol Orange chemical behavior

• DOI: 10.1016/j.radphyschem.2017.01.012
• 发表时间: 2017-11-01
• 期刊: RADIATION PHYSICS AND CHEMISTRY
• 影响因子: 2.9
• 作者: Liosi, G. M.;Dondi, D.;Mariani, M.
• 通讯作者: Mariani, M.