Dissertations, Theses, and Capstone Projects
Date of Degree
2-2024
Document Type
Dissertation
Degree Name
Ph.D.
Program
Chemistry
Advisor
Rein V. Ulijn
Committee Members
Mateusz Marianski
Sharon Loverde
Ruth Stark
Subject Categories
Biochemistry | Biology and Biomimetic Materials | Biomaterials | Computational Chemistry | Materials Chemistry | Physical Chemistry | Polymer and Organic Materials
Keywords
Supramolecular, Self-Assembly, Peptides, Molecular Dynamics, Bioinspired, Minimalistic
Abstract
The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the design of sustainable, bio-inspired (nano)technology for both biological and materials applications.
Recommended Citation
Dave, Dhwanit Rahul, "Rational Design of Peptide-Based Materials Informed by Multiscale Molecular Dynamics Simulations" (2024). CUNY Academic Works.
https://academicworks.cuny.edu/gc_etds/5659
Included in
Biochemistry Commons, Biology and Biomimetic Materials Commons, Biomaterials Commons, Computational Chemistry Commons, Materials Chemistry Commons, Physical Chemistry Commons, Polymer and Organic Materials Commons