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

主要研究者：Ashbaugh，Henry提案编号：1403167机构：杜兰大学标题：大容量深腔Cavitand/疏水客人组件与可调内部体积疏水效应（非极性分子从水中分离的倾向）影响着许多不同的领域：医药行业（制剂和药物亲和性）、生命科学（蛋白质和大分子结构），材料科学（聚合物、乳液和脂质体的性质），以及实际上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）。这项合作提案旨在推进cavitands（包含客体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。实现这个项目的目标将提供有价值的信息，利用类的二聚体，四聚体和六聚体的组件在一系列潜在的技术应用，如药物输送车辆，使用直接药物封装或截留在cavitand/聚合物网络。此外，研究生和本科生将获得在模拟技术和实验经验的宝贵培训。研究人员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，以分子细节表征溶液中空穴/客体组装体的结构，量化胶囊组装的热力学驱动力，并确定随着客体尺寸的增加，驱动复杂结构转变的客体结合自由能。实验将在吉布实验室进行，以合成不同的化学功能和口袋大小的cavitands，确定cavitands复合物内的烷基客体的结合亲和力，并表征复合物的聚集状态和受限客体的构象基序。这些任务将使研究人员能够确定烷烃主机大小，cavitand的化学结构，和溶液条件对cavitand组件的聚集状态的影响，以及使他们能够确定与cavitand组件相关的分子结构。

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.