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

PI: Ashbaugh， henry提案编号：1403167机构：杜兰大学标题：具有可调内部体积的大容量深腔腔和/疏水客体组件疏水效应（非极性分子与水分离的趋势）影响许多不同的领域：制药工业（配方和药物亲和力），生命科学（蛋白质和大分子结构），材料科学（聚合物，乳剂和脂质体的性质），以及涉及水溶液的任何化学工程或化学应用（例如，天然气液体分离和水溶液中的反应）。该合作提案旨在推进空腔体（包含客分子空腔的分子组件）疏水组装的基础知识，并量化控制其组装和稳定性的各种因素。实现该项目的目标将为开发二聚体、四聚体和六聚体组件在一系列潜在技术应用中的应用提供有价值的信息，例如使用直接药物封装或在腔体/聚合物网络中包裹药物的药物输送载体。此外，研究生和本科生将在模拟技术和实验经验方面获得宝贵的培训。pi还将把他们的研究成果纳入公共服务课程。模拟将在Ashbaugh实验室进行，以表征溶液中腔体/客体组件的分子细节结构，量化胶囊组装的热力学驱动力，并确定客体结合自由能，该自由能随着客体尺寸的增加而驱动复杂结构转变。实验将在Gibb实验室进行，以合成具有不同化学功能和口袋大小的空腔体，确定烷基客体在空腔和配合物中的结合亲和力，并表征限制客体的复合物和构象基序的聚集状态。这些任务将使研究人员能够确定烷烃宿主尺寸、空腔和化学结构以及溶液条件对空腔和组装的聚集状态的影响，并使他们能够确定与空腔和组装相关的分子结构。

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.