Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 101 for “"molecular dynamic"”.
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Molecular Dynamic Simulation of Polysiloxane
… behind these phase formations. Specifically, Molecular dynamics simulation paired with the Reaxff forcefield provides a framework to simulate the complex processes involved in pyrolysis such as chemical reactions and a combination of thermodynamic and kinetic interactions. This Thesis examines …
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Molecular dynamic simulation of pool boiling process
Following work presents molecular dynamic simulation of the pool boiling process of water molecules with heater modelled as lattice of copper atoms. Heat transfer coefficient was calculated, and the results were compared to existing correlations for pool boiling heat transfer. The purpose of the …
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Molecular Dynamic Simulation of Bio-molecular Dynamics, Folding, and Assembly
A major goal in molecular biophysics is to understand how biomolecules fold into specific structures to carry out cellular processes to result in a functioning organism. Computational molecular dynamics (MD) simulations can characterize biomolecules at a microscopic level. These indispensable …
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Structure and Property of Polymers and Biopolymers from Molecular Dynamic Simulations
… important to determine their functions. Molecular dynamics (MD) simulations have a unique advantage to explore the structure and property of polymers and biopolymers from the molecular level. In the dissertation, MD simulations were conducted to study the mechanisms of various biological …
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Molecular dynamic simulation of xenon bubble re-solution in uranium dioxide
… of fission gas bubble re-solution in UO2 by molecular dynamics (MD) simulations: homogeneous re-solution and heterogeneous re-solution. For the homogeneous mechanism, a hybrid approach is employed whereby Monte Carlo (MC) simulations are used to obtain the full recoil energy spectrum of …
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Antimycobacterial, docking and molecular dynamic studies of pentacyclic triterpenes from Buddleja saligna leaves
… investigations, which included 1H and 13C NMR. Molecular docking studies predicted the free binding energy of the four triterpenes inside the steroid binding pocket of Mycobacterium tuberculosis fadA5 thiolase compared to a reported inhibitor. Thus, their ability to inhibit the growth of M. …
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Coarse grained molecular dynamic of block copolymer directed self assembly on topographic substrate
… experiments. In this research, a coarse grained molecular dynamic (CGMD) simulation on polystyrene-b-poly (methyl methacrylate) (PS-b-PMMA) block copolymer DSA process using chemoepitaxial method was carried out. By changing BCP composition, substrate properties including topography and …
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Small Molecules as Amyloid Inhibitors: Molecular Dynamic Simulations with Human Islet Amyloid Polypeptide (IAPP)
… features that impede IAPP aggregation, molecular dynamics (MD) simulations were performed on a model fragment of IAPP(20-29) in the presence of morin, quercetin, dihydroquercetin, epicatechin, and myricetin. Contacts between Phe23 residues are critical to oligomer formation, and …
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Characterization of molecular dynamic changes in tissue model systems using Fourier transform infrared spectroscopic imaging
Endogenous and exogenous molecular dynamic changes in tissue model systems often provide essential information to improve our understanding of these systems. For instance, the endogenous changes within tumor tissues induced by interactions between tumor and stroma are not only indications of tumor …
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Emerging out of the “blur”: exploration, evaluation and significance of 3D N-glycans’ structure through molecular dynamic studies
… folding, trafficking, structural stability and dynamics, and function. Complex N-glycans are a class of glycans found in eukaryotes, sharing a common pentasaccharide core structure. The functionalization of the arms and the branching patterns are specific to different species, while the …
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Using Persistent Homology for Topological Analysis of Protein Interaction Network of Candida Antarctica Lipase B Molecular Dynamic Simulation Model
… To this end, we first conduct a series of Molecular Dynam- ics Simulations on CalB in different conditions to analyze the conformational changes of the protein and probe its unusual high-temperature activity. Next, we build the protein interaction network of amino acids for CalB to study …
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Atomistic Simulation Of Plasma Interaction With Plasma Facing Components In Fusion Reactors
… in Tokamak reactors. This research uses molecular dynamics, kinetic Monte Carlo and binary collision approximation methods to model fusion relevant material bombarded by energetic particles to investigate retention, deposition, sputtering, erosion, blistering effects, diffusion, and so …
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Using Unnatural Amino Acids and Nonnative Cofactors for Metalloprotein Design and Engineering
… enzyme in a modular and accumulative fashion. Molecular dynamic simulations indicate that these changes may be due to the steric effects of the linker arms inside the protein cavity. The realization that the covalent anchors exert effects through interaction with substrates entering the pocket …
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Raman studies of molecular dynamics in bulk and confined liquids
Molecular dynamics studies is aimed at achieving a molecular level understanding of the macroscopic transport properties of fluids. Raman light scattering technique in combination with high pressure and temperature control equipment provides a powerful experimental tool for studying the molecular …
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Extraordinary Temperature Amplification in Ion-Stimulated Surface Diffusion
Molecular Dynamic simulation of low-energy noble gas atoms impacting semiconductor surfaces revealed a new, unexpectedly strong tradeoff between the energy threshold for point defect formation and substrate temperature. Experimental measurements of Ge and In surface diffusion on Si(111) by optical …
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Ligand Binding and Structural Dynamics in C-Type Cytochromes
The first molecular dynamic simulations of the interaction of cyt c and yeast bc1 complex are described. Contrary to results from crystallographic studies, the simulations reveal multiple dynamic hydrogen bonds and salt bridges in the cyt c-c 1 interface. A novel structural change in cyt c is also …
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Investigation on Transport Mechanisms and Interfacial Properties of Solar Cells By Simulation
… the mainstream materials simulation technique, molecular dynamics simulation, Monte Carlo simulation and quantum mechanical calculations can only investigate some components of organic photovoltaic, rather than device level. Thus suitable models to simulate the mechanisms and characteristics of …
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ULTRA-FAST LASER ENHANCED PRINTING OF NANOMATERIAL FOR HIGH QUALITY TRANSPARENT ELECTRODE
… induced localized nanowelding was simulated by Molecular Dynamic simulation. The SEM, TEM and XRD results show that microstructure of nanomaterials film was improved significantly after laser induced nanowelding. The performance evaluation confirms the improved optoelectronic property of …
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CHARACTERIZATION OF THE INTERACTION BETWEEN HEPARAN SULFATE AND THE SPIKE (S) PROTEIN OF THE LATEST SARS-COV-2 VARIANTS
… to understand how the role of HS in these early molecular recognition events differs in the latest and most widespread variants of SARS-CoV-2, through the application of complementary computational and experimental approaches that combine NMR spectroscopy and different computational tools. We …
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