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 35 for “"intermolecular interaction"”.
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Determination of Noncovalent Intermolecular Interaction Energy from Electron Densities
<p>Noncovalent intermolecular interactions, widely found in molecular clusters and bio-molecules, play a key role in many important processes, such as phase changes, folding of proteins and molecular recognition. However, accurate calculation of interaction energies is a very difficult task because …
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Modeling and measurement of intermolecular interaction forces between cartilage ECM macromolecules
… it is now possible to directly measure nanoscale interactions between ECM macromolecules in physiologically relevant aqueous solution conditions. In order to interpret these data and compare them to macroscopic tissue measurements, a combination of experiments and theoretical modeling must be …
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Machine Learning and Optimization Algorithms for Intra- and Intermolecular Interaction Prediction
Computational prediction of intra- and intermolecular interactions, specifically intra- protein residue-residue interactions and the interaction sites in between proteins and other macromolecules, are critical for understanding numerous biological processes. The existing methods fall short in …
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Investigating the molecular origins of biocompatibility : intermolecular interactions between human serum albumin and various chemically modified surfaces via high resolution force spectroscopy
… which sought to investigate the constituent intermolecular interaction forces governing protein adhesion to biomaterials, using the technique of high resolution force spectroscopy. The model protein chosen for our study was human serum albumin (HSA), the smallest and most abundant blood …
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On the stereochemical course of the chlorine-38 for chlorine substitution in diastereomeric and enantiomeric compounds
… in turn are responsible for the magnitude of intermolecular interaction between reactants and solvents. Although the experimental results seem to indicate that the radical-radical recombination mechanism is the most likely mechanism as compared to the hot one-step substitution process, they …
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Lattice models of amphiphile and solvent mixtures.
… of temperatures, amphiphile concentrations and intermolecular interaction energies. In the current work, a wider range of structures are observed including micelles, bilayers and a vesicle. The structures are studied as a function of temperature, chain length, amphiphile concentration and …
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Synthesis and characterization of novel conjugated polymers and rod-coil block copolymers
… or rod-coil copolymers. The unfavorable intermolecular interaction of PF which may generate green emission species was found to be successfully suppressed through structural branching. The hole-injection properties of PF was also tuned through a rod-coil structure, where hole …
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High pressure spectroscopic studies of organic device materials
… been used to disentangle inter- and intra-chain interactions. Raman study of this system shows a strong electron-phonon interaction between the Raman phonon and the electronic continuum. Photoluminescence and phosphorescence studies of a ladder type poly(para-phenylene) (PhLPPP) under pressure …
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Structural and Functional Analysis of Substrate Recognition and Inhibition of the Multidrug Transporters MRP1 and MRP2
… of the MRP1 substrate-binding site, forms a key intermolecular interaction with vincristine, which is bound in the relatively hydrophobic H-pocket. I also determine the mechanism of GSH-dependent MRP1 inhibition by solving the structure of MRP1 bound to GSH and the small molecule Reversan, a lead …
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Preparation and Application of Conducting Polymer-Carbon Nanotube Composite.
… to elucidate the preparation, ion transport, and intermolecular interaction processes within these composites.</p>
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Factors affecting the separation of organic compounds by gas liquid chromatography
… gas chromatography in the study of the forces of intermolecular interaction in solution. To carry out these investigations, the retention times of twenty five monofunctional and bifunctional compounds have been determined on four stationary liquids at 130°C. It was found that by dividing the …
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Molecular mechanics of cartilage : quantification of GAG electrostatic interactions via high-resolution force spectroscopy
Intermolecular repulsion forces between negatively charged glycosaminoglycan (CS-GAG) macromolecules are a major determinant of cartilage biomechanical properties. It is thought that the electrostatic component of the total intermolecular interaction is responsible for 50-75% of the equilibrium …
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Electronic spectroscopy of flavins in a cryogenic 22 - pole ion trap
… is connected to a decrease and increase in the intermolecular interaction strength upon pi pi* excitation, respectively. Importantly, the isomers are investigated in an isomer-selective fashion because the spectral absorption range is sensitive to the site of metalation and protonation. The …
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Modeling Damage Evolution and Damage Healing using Data Driven Method
… to recuperate a crack partially or fully by intermolecular interaction such as disulfide, hydrogen bonding, hydrophobic interaction, ionic bonding. In this dissertation, we mainly have two contributions: (1) We used zero-bias deep neural networks to analyze a multisource dataset developed by …
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Direct Precipitation of Micron-Size Salbutamol Sulphate by Antisolvent Crystallization
… the predicted morphology of SS and the possible intermolecular interaction of the additives with a developing SS crystal in solution. It is proposed that PVP has a higher propensity to form hydrogen bonds with the functional groups that are exposed at the crystal surface. This is supported by the …
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The molecular dynamics of hydrogen-bonding explored with broadband two dimensional infrared spectroscopy
… that hydrogen bonding is the most important intermolecular interaction. On a day-to-day basis, we encounter the peculiar effects of hydrogen bonding in liquid water; however, it is well appreciated that hydrogen bonding is immensely important in many contexts and, in particular, in biological …
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A Structural and Biochemical Analysis of the Drosophila Protein Period
… is provided, and the implications of a critical intermolecular PER-PER interaction are explored. The crystallized region of PER includes the PAS (PER-ARNT-SIM) domain (230-512) as well as two subsequent helices (512-575). Unlike a previously published structure for a similar fragment, this …
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Protein Thermal Stabilization and Delivery via Adsorption onto Porous Silicas
… ensure that heat exposure does not disrupt the intermolecular interaction needed to maintain protein structure and activity. The aim of this study is to develop a more sustainable technology via protein adsorption onto mesoporous silica, in order to improve the protein’s thermal stability. Two …
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Receptor- G Protein Interactions in the Visual System: A Study of Structures and Mechanisms That Couple the Cytoplasmic Surface of Rhodopsin to the Nucleotide-Binding Pocket of Transducin
<p>The intermolecular interaction between the photoreceptor rhodopsin and the heterotrimeric G protein transducin (Gt) initiates the vertebrate phototransduction cascade. This interaction also serves as a model system for the study of the molecular basis of related G protein-coupled receptor …
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