Biology and Biomimetic Materials Commons^™

Deciphering And Translating Bioinspired Structures For Engineering Materials Design Via Computational Modeling And Machine Learning, Zhangke Yang

All Dissertations

Nature has evolved extraordinary structural materials—such as nacre, bone, and the mantis shrimp’s dactyl club—that achieve remarkable combinations of strength, toughness, and impact resistance. These properties arise from sophisticated synergies between structure and composition. Inspired by these biological systems, this dissertation presents a comprehensive investigation into bioinspired materials, uncovering fundamental mechanisms and providing guidance on designing materials with superior mechanical properties.

This dissertation begins by examining the "brick-and-mortar" structure of nacre, which informs the design of layered polymer-graphene nanocomposite films. Using coarse-grained molecular dynamics simulations, I elucidate mechanisms of dynamic wave propagation and energy dissipation in these systems, providing critical …

Combinatorial Approaches For Effective Design, Synthesis, And Optimization Of Enzyme-Based Conjugates, Jordan Scott Chapman

Graduate Theses, Dissertations, and Problem Reports (ETD)

The specificity and efficiency with which enzymes catalyze selective chemical reactions far exceeds the performance of traditional heterogeneous catalysts that are predominant in industrial applications such as conversion of commodity chemicals to value-added products, fuel cells, and petroleum refinement. Moreover, biocatalysts exhibit exceptionally high product turnover at ambient conditions with little health and environmental burden. These advantageous qualities have led to the prolific use of enzyme catalysis in pharmaceutical, detergents, and food preservation industries wherein their use has greatly reduced waste generation, Unfortunately, the full slate of benefits that enzymes can impart to a broader range of chemical processes is …

Molecular Dynamics Simulations Of Interaction Of Dna Nucleotides And Lignin Oligomers With Small Molecules And Interfaces, Xinjie Tong

LSU Doctoral Dissertations

Molecular dynamics (MD) simulations of interaction of DNA nucleotides with self-assembled monolayers (SAMs) provide valuable information that is critical to the development of a new DNA sequencing technique. We investigated the interactions and transport characteristics of mononucleotides moving through nanoslits with SAMs-covered surfaces. Our simulations focused on nanoslits in which the walls were composed of three different types of SAMs: methylformyl terminated, methyl terminated, and phenoxy terminated. The results demonstrated that the phenoxy terminated surfaces have the shortest required nanoslits length for nucleotides separation.

Using MD simulations, we also investigated the interaction of mono-lignin and oligo-lignols with lipid bilayers and …

Study Of Iron Ion Transit Through Three-Fold Channel Of Ferritin Cage, Shah Alam Limon

Graduate Theses/Dissertations

Ferritin is an iron-storage globular protein with an ability to uptake, mineralize and release iron ions in a controllable manner. The globular hollow shell allows storage of mineralized iron, with several channels responsible for the transit of ions into the shell and out of it. Understanding of the detailed molecular functioning of ferritin is required for rational design of biomimetic conjugate nano-biosystems containing ferritin-like constituents. In this work, ferritin was investigated both numerically by all-atom molecular dynamics (MD) simulations, and experimentally by Raman spectroscopy. Molecular dynamic simulations of a model system comprising iron ions (Fe2+) and a ferritin trimer expressing …