Date Approved
5-23-2023
Embargo Period
5-23-2025
Document Type
Dissertation
Degree Name
Ph.D. Doctor of Philosophy in Pharmaceutical Sciences
Department
Chemistry and Biochemistry
College
College of Science & Mathematics
Advisor
Zhiwei Liu, Ph.D.
Committee Member 1
Vojislava Pophristic, Ph.D.
Committee Member 2
Alexander Sidorenko, Ph.D.
Committee Member 3
Timothy Vaden, Ph.D.
Committee Member 4
Erik Hoy, Ph.D.
Keywords
artificial water channels, foldamers
Subject(s)
Aquaporins; Water--Purification; Saline water conversion
Disciplines
Chemistry | Medicinal and Pharmaceutical Chemistry
Abstract
One of the most serious global challenges of this century is water scarcity, stemming primarily from the growing demand for freshwater and the depletion of freshwater resources. Water desalination has the potential to address this problem, but current technologies are expensive and inadequate. Here, we present novel, computationally designed channels with high water permeability and selectivity against ions, inspired by natural water channels, aquaporins. Aquaporin's unique property of transporting water while rejecting protons and other ions has led to numerous studies on incorporating such channels into different membranes for water purification applications. However, use of an aquaporin-incorporated membrane is limited by the high production cost, low stability, and fabrication challenges. These problems have led to an increasing interest in designing artificial water channels. To that end, our work relies on designing water transport channels using arylamide foldamers, which have well-defined secondary structures and are tunable, with predictable sequence-to-structure relationship. Using different aromatic units, foldamer-based channels can be designed to have variable lengths, pore sizes, and other interior and exterior structural patterns, leading to different permeabilities and selectivities. In this study, we combined rational sequence design with molecular dynamics simulations for the prediction of structural and dynamical properties of helical arylamide channels. Our results, establishing structure-function relationships, have the potential to significantly impact the future development of artificial water channels.
Recommended Citation
Houshyar Azar, Shadi, "COMPUTATIONAL STUDY OF FOLDAMER-BASED WATER CHANNELS" (2023). Theses and Dissertations. 3118.
https://rdw.rowan.edu/etd/3118
