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 215 for “"molecular modeling"”.
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Physics-based molecular modeling of recombination reactions
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2025-12-01
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Molecular Modeling Studies of Dendrimers and Hyperbranched Polymers
The effects of molecular architecture on the conformational and rheological dynamics of dendrimers and hyperbranched polymers is investigated. Non-Equilibrium Brownian Dynamics (NEBD) simulations are utilized to investigate the single-molecule behavior in the dilute solution and the Tube Model is …
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Molecular modeling and simulation of bacterial chemosensory arrays
… my work using techniques in computational modeling and simulation to investigate the molecular structure and function of the bacterial chemosensory array. A brief overview of each chapter follows. Chapter 1 provides an introduction to the systems-level features of chemotaxis in the model …
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COMPUTATIONAL ENZYME ENGINEERING: FROM MOLECULAR MODELING TO MACHINE LEARNING
… rely on sustainable and efficient strategies for molecular synthesis, driving the growing importance of biocatalysis in modern life sciences. Enzymes, as highly selective and efficient natural catalysts, offer significant advantages for environmentally benign and carbon-neutral processes. However, …
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Molecular Modeling Of Energetic Materials And Chemical Warfare Agents
… to the sensing process.</p> <p>In this work, molecular modeling or simulation is proposed as a theoretical tool to determine thermophysical properties that aid in understanding how certain energetic materials behave in the environment and developing techniques for detecting chemical warfare …
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Surfactants at fluid interfaces: molecular modeling and deep learning
… fluid-fluid interfaces in two applications using molecular dynamics (MD) simulations and develops deep learning models to predict the interfacial properties of sur factants. The first study investigates slippage modulation at brine–oil interfaces by surfactants, which is relevant to enhanced oil …
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Molecular Modeling of Supramolecular Systems with Controllable Stimuli-Responsive Properties
L'abstract è presente nell'allegato / the abstract is in the attachment
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Molecular modeling and SAR studies of CDK5/p25 selective inhibitors
<p>Alzheimer's disease (AD) is one of the most dreaded forms of progressive neurodegenerative diseases. The two main hallmarks of AD are the formation of amyloid senile plaques and neurofibrillary tangles. Cyclin dependent kinase 5 (CDK5) is a proline directed serine/threonine kinase, which …
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X-ray scattering and molecular modeling of novel semicrystalline polyimides
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1994.
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Molecular modeling of DNA with minor groove binding agents and intercalators
<p>The molecular modeling of several drugs in complexes with deoxyribonucleic acid (DNA) was undet1aken. Selected bis-lexitropsins, based upon NMR and modeling studies of bis-distamycin A, were modeled with an oligonucleotide d(CGAACA TGTTCG)2 using MidasPlus and AMBER 4.0. Intercalators ethidium, …
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Polysaccharides in Amyloid Aggregation and Hydrogel Mechanics: Insights from Molecular Modeling
… gaps in the experimental literature with molecular dynamics (MD), a method of physics-based simulations of molecular motions. The conventional MD approach, also known as “atomistic” MD, where each atom of a molecule is explicitly modeled, is accurate but inefficient at sampling the …
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Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
… SBO-BIPOM project. A detailed description of the molecular mechanisms that give rise to the nucleation and growth of zeolite crystals is not yet available. Such insights are however of great interest for the tailor-made synthesis of zeolite catalysts in industrial applications. One of the major …
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Molecular modeling and simulations of viruses: structure, dynamics and antibody design
… yet complementary experimental sources, all-atom molecular dynamics (MD) simulations permit the exploration of biological phenomena in unparalleled detail. We employed MD simulations and molecular modeling to investigate the dynamic properties of virus capsids, to determine the atomic structure of …
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Molecular modeling of bacterial polysaccharide antigens to inform future vaccine development
… of polysaccharide chains. To address this, molecular dynamics simulations can provide key theoretical insights on molecular conformation to rationalize cross-protection data and inform vaccine development. In this work, we use molecular dynamics to investigate the conformations of glycan …
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Molecular modeling of polymer crystallization and the effect of nucleating agents
… computing and algorithms, however, have promoted molecular modeling of polymer crystallization, providing a new perspective on the development of the microstructure. This thesis revisits and challenges many aspects of microstructural development in macromolecular materials by applying new modeling …
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Practical Applications of Molecular Modeling Pertaining to Oxidative Damage and Disease
Molecular modeling is a term referring to the study of proteins, nucleic acids, lipids, and other bio- or macro- or small molecules at the atomistic level using a combination of computational methods, physico-chemical principles, and mathematical functions. It can be generally sub-divided into two …
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