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 84 for “"molecular simulations"”.
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Differentiable Multiscale Molecular Simulations
Multiscale molecular simulation is a critical tool to understand matter. The multiscale picture of simulations views observables at different granularities, providing explanation and prediction of phenomena across a wide range of spatial and temporal scales. Recently, data-driven modeling has shown …
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Molecular simulations of the interaction of microwaves with fluids
… through the study of processes occurring at the molecular scale. The fluctuation-dissipation theorem relates the frequency-dependent dielectric constant of a material to equilibrium fluctuations in its dipole moment. This fact can be used to determine dielectric properties from equilibrium …
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Probing Nucleation Mechanisms of Gas Hydrates via Molecular Simulations
… Relevant to the applications, a fundamental molecular-level understanding of nucleation behavior and mechanisms is necessary to support ongoing developments associated with gas hydrates. With the primary goal to provide significant insights into the mechanistic details of gas hydrate …
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Molecular simulations of dendritic molecules : a study of PAMAM and phenyl-acetylene dendrimers
… and as hosts for drug delivery. Computer simulations of dendritic molecules are difficult due to their relatively large size and the tendency of atoms within a dendrimer to come within very close proximity to each other. The large number of steric interactions makes modeling of dendrimers …
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Carbon nanotubes and graphene in aqueous surfactant solutions : molecular simulations and theoretical modeling
This thesis describes combined molecular simulations and theoretical modeling studies, supported by experimental observations, on properties and applications of carbon nanotubes (CNTs) and graphene sheets dispersed in aqueous surfactant solutions. In particular, the role of the bile salt anionic …
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Exploring mechanisms of inhibition and inactivation in voltage-gated sodium channels using molecular simulations
… the pore. This thesis explores the use of molecular simulations to understand how the Nav channel interacts with modulatory molecules of interest, such as pore-inhibiting drugs and endogenous lipids, as well as how its dynamics are altered by specific mutations. Since majority of Nav …
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Exploring mechanisms of inhibition and inactivation in voltage-gated sodium channels using molecular simulations
… the pore. This thesis explores the use of molecular simulations to understand how the Nav channel interacts with modulatory molecules of interest, such as pore-inhibiting drugs and endogenous lipids, as well as how its dynamics are altered by specific mutations. Since majority of Nav …
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Molecular simulations of surfactants and silanes: Self-assembly in solutions and on surfaces, and friction between monolayers
… of stiction induced failure in MEMS. A detailed molecular level examination of the structure of these films is limited with the available experimental methods. Therefore, this work undertakes an investigation of the structure and properties of self-assembled alkylsilane monolayer films via Monte …
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Enhanced droplet spreading due to thermal fluctuations
… This dissertation focuses upon the study of molecular films via molecular dynamics simulations in order to assess the relevant physics needed for continuum modeling of thermally perturbed fluid flows. The first project of my dissertation compared the continuum predictions of capillary wave …
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Molecular Optimization for Classical and Quantum Condensed Phase Systems
… devoted to the optimization-based development of molecular simulations that facilitate our understanding of the static and dynamical properties of many-body systems. Chapter 1 introduces the background on simulating condensed phase systems and sets up the overall scope of the thesis. Chapter 2 …
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Depletant induced attractions in red blood cells
… This thesis employs coarse-grained molecular simulations to model erythrocytes in a disperse limit subject to short range implicit depletion forces. This work demonstrates that the depletant interaction is sufficient to account for sudden transitions into aggregate states. …
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Phase Phenomena of Proteins in Living Matter
… of hydrostatic pressure using coarse-grained molecular simulations. There are two common forms of pressure-dependent potentials of mean force (PMFs) derived from hydrophobic molecules available for coarse-grained molecular simulations of protein folding and unfolding under hydrostatic …
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Computational Study of Metal-Organic Frameworks for Gas Adsorption Applications
… employed and this thesis focuses on two methods: molecular simulations (especially grand canonical Monte Carlo simulations (GCMC)) and machine learning (ML). The objectives of this thesis are therefore to illustrate the applications of these techniques for gas adsorption and how they complement …
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Computational methods to design biophysical experiments for the study of protein dynamics
… the field of protein biophysics, computational simulations such as molecular dynamics and spectroscopy-based experiments such as double electron-electron resonance and Fluorescence resonance energy transfer techniques have emerged as critical experimental tools to capture protein dynamic …
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Design and modeling of carbon nanotube-based compliant mechanisms
… nanotube-based nano-scale compliant mechanisms. Molecular simulations of a nano-scale parallel guiding mechanism uncovered three regions of behavior. Region I is governed by the bulk deformation of the carbon nanotubes. Region II is characterized by hinge-like flexing of four "kinks" that occur …
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Computational investigation of the Plasmodium falciparum fatty acid biosynthetic pathway toward the discovery of novel antimalarials
… falciparum is investigated by means of molecular simulations. The key steps considered include the delivery of acyl substrates and the structural rearrangements of catalytic pockets upon ligand binding. The ground-level bases for carrier/enzyme recognition and interaction are also put …
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Learning to Model Atoms Across Scales
… methods such as density functional theory and molecular dynamics simulation can offer an unparalleled spatiotemporal resolution for observing microscopic mechanisms and predicting macroscopic phenomena. However, many natural processes are extremely complex, requiring highly accurate modeling of …
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Advances in Computational Solvation Thermodynamics
… energy, entropy and enthalpy of solvation from molecular simulations. Solvation thermodynamics of model compounds provides quantitative measurements used to analyze the stability of protein conformations in aqueous milieus. Solvation free energies govern the favorability of the solvation …
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Nano-Confined Room-Temperature Ionic Liquids for Electrochemical Applications
… mechanical strength remains elusive. Using molecular simulations, it is discovered that the high elastic moduli of model PBDT ion gels originate from the RTIL-mediated interactions between the polyanions. This insight is useful for future design of ion gels to improve their transport and …
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