Capacious Deep-Cavity Cavitand/Hydrophobic Guest Assemblies with Tunable Interior Volumes

具有可调节内部体积的宽敞深腔空腔/疏水客组件

基本信息

批准号：
1403167
负责人：
Henry Ashbaugh
金额：
$ 34.79万
依托单位：
Tulane University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2014
资助国家：
美国
起止时间：
2014-07-01 至 2018-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1403167&HistoricalAwards=false
关键词：
Capacious Deep Cavity Cavitand Hydrophobic

项目摘要

PI: Ashbaugh, HenryProposal Number: 1403167Institution: Tulane UniversityTitle: Capacious Deep-Cavity Cavitand/Hydrophobic Guest Assemblies with Tunable Interior VolumesThe hydrophobic effect (the tendency of nonpolar molecules to separate from water) affects many different fields: the pharmaceutical industry (formulation and drug affinity), life sciences (proteins and macromolecular structures), material sciences (properties of polymers, emulsions, and liposomes), and indeed any chemical engineering or chemical application involving aqueous solutions (e.g., natural gas liquid separations and reactions in aqueous solution). This collaborative proposal aims to advance foundational knowledge of the hydrophobic assembly of cavitands (molecular assemblies that contain a cavity for guest molecules) and quantify the various factors governing their assembly and stability. Achieving the goals of this project will provide valuable information to exploit the class of dimeric, tetrameric, and hexameric assemblies in a range of potential technological applications, such as drug delivery vehicles, using either direct drug encapsulation or entrapment within cavitand/polymer networks. In addition, graduate and undergraduates will gain valuable training in both simulation techniques and experimental experience. The PIs will also incorporate the results of their research into a public service course.Simulations will be carried out in the Ashbaugh lab to characterize the structures of cavitand/guest assemblies in solution in molecular detail, quantify the thermodynamic driving forces for capsular assembly, and determine the guest binding free energies that drive complex structural transitions with increasing guest size. Experiments will be carried out in the Gibb lab to synthesize cavitands with varying chemical functionalities and pocket sizes, determine the binding affinities of alkyl guests within the cavitand complexes, and characterize the aggregation state of the complex and conformational motifs of confined guests. These tasks will enable the investigators to determine the influence of alkane host size, cavitand chemical structure, and solution conditions on the aggregation state of the cavitand assembly, as well as enable them to determine the molecular structures associated with cavitand assembly.

PI：Ashbaugh，HenryPropopals编号：1403167造成：Tulane Universitytitle：具有可调室内疏水效应的宽敞的深层腔/疏水宾客/疏水宾客组件大分子结构），材料科学（聚合物，乳液和脂质体的特性），以及涉及水溶液的任何化学工程或化学应用（例如，天然气液体液体分离和水溶液中的反应）。该协作提案旨在促进对Cavitands疏水组装的基础知识（分子组件包含用于来宾分子的腔体），并量化有关其组装和稳定性的各种因素。实现该项目的目标将提供有价值的信息，以利用一系列潜在的技术应用（例如药物输送车辆）在Cavitand/Polymer网络中使用二聚体，四聚体和六聚体组件。此外，研究生和本科生将在模拟技术和实验经验中获得宝贵的培训。 PI还将将他们的研究结果纳入公共服务课程。模拟将在Ashbaugh Lab中进行，以在分子细节中以解决方案的方式来表征Cavitand/“客人组装”的结构，量化囊囊组件的热力学驱动力，并确定驱动与宾客大小增长的结构过渡的自由能的热力学驱动力。实验将在GIBB实验室中进行，以合成具有变化的化学功能和袖珍尺寸的Cavitands，确定Cavitand综合体内烷基客人的结合亲和力，并表征受封闭的受限型和构型基序的聚集状态。这些任务将使研究人员能够确定烷烃宿主的大小，cavitand化学结构和溶液条件对Cavitand组装的聚集状态的影响，并使它们能够确定与Cavitand组装相关的分子结构。