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Full-Text Articles in Engineering
Modeling And Synthesis Of Functionalized Meta-Poly(Phenylene Ethynylene) Helical Structures, Ha Nguyen
Modeling And Synthesis Of Functionalized Meta-Poly(Phenylene Ethynylene) Helical Structures, Ha Nguyen
All Dissertations
The ability of meta-poly(phenylene ethynylene) (mPPE) materials to undergo random coil to helix conformational changes under select conditions affords many opportunities for their use in sensor, separation, catalysis, and bio-related applications. Thus, to advance the development of these materials, a modeling procedure based on replica exchange molecular dynamics (REMD) simulation was developed to reliably assess factors affecting the folding behaviors of functionalized mPPE variants in solution. A combinational modeling study of 20 functionalized mPPEs in five solvent conditions provided insight into how mPPE secondary structure is impacted by the complex relationship between mPPE functional groups and solvent moieties. Further, these …
Interfacial Force Field Parameterization Using The Dual Force Field Charmm Program For The Accurate Simulation Of Peptide-Surface Interaction, Nadeem Vellore
Interfacial Force Field Parameterization Using The Dual Force Field Charmm Program For The Accurate Simulation Of Peptide-Surface Interaction, Nadeem Vellore
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Protein adsorption to solid material surfaces is a complex phenomenon and various factors play a role in controlling these processes. Inherent limitations to understand these biological interactions using experimental approaches alone have led to the possibility of exploring these systems using computational molecular simulation methodologies. Before confidence can be placed on these computational protocols, however, rigorous validation of the applicability of these methods to accurately represent protein adsorption processes is needed. In this research, we evaluated the use of all-atom empirical force field (FF) based simulations using the CHARMM simulation program and FF for the study of peptide adsorption processes …
Molecular Dynamics Study Of Particle Impact Induced Bond Breaking Of Single-Walled Carbon Nanotubes And Quality Factors Of Nanocomposite Structures, Puroorava Annapaneni
Molecular Dynamics Study Of Particle Impact Induced Bond Breaking Of Single-Walled Carbon Nanotubes And Quality Factors Of Nanocomposite Structures, Puroorava Annapaneni
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Part A
Injection of particles to the side wall of single-walled carbon nanotubes (SWCNT) has been employed for doping and storage of particles on SWCNTs. In addition, particle bombardment can be used to cut and modify graphene structures. While the collision of hydrogen atoms with SWCNTs has been extensively studied, collision dynamic behavior of heavy particles with SWCNTs has not been well understood. To facilitate a better understanding of the particle-SWCNT collision process, in this work, we study the impact of five noble gas atoms (He, Ne, Ar, Kr, Xe) with SWCNTs and investigate particle impact induced CNT bond breaking …