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Dissertations / Theses on the topic 'Molecular structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Pounds, Andrew J. "A generalized discrete dynamical search method for locating minimum energy molecular geometries." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27144.

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2

O'Dubhthaigh-Orgel, Joseph Patrick Rosen. "The molecular structure of collagen." Thesis, University of Stirling, 2000. http://hdl.handle.net/1893/1968.

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This thesis describes the study of the molecular packing and organisation of collagen molecules within a fibril. The first two chapters describe the background to the study. In Chapter 1, a review of the extracellular matrix concentrates on the structure and organisation of type I collagen. Chapter 2 summarises the theory of X-ray diffraction by fibres, and Chapter 3 describes X-ray sources and equipment used in data collection. Data treatments and data extraction methods (such as simulated annealing) are also discussed. Chapters4 and 5 present the results of the study. Chapter 4 describes the

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3

Forsyth, G. A. "Molecular structure by diffraction methods." Thesis, University of Reading, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.384586.

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4

Santos, Flavio Bezerra dos. "Molecular structure and liquid crystallinity." Thesis, University of Southampton, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243176.

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5

Rowles, Jonathan Henry. "The structure of molecular clouds." Thesis, University of Kent, 2011. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.544095.

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6

Vaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.

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7

Jarvis, Vern Marshall. "Studies of molecular cluster ions." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/30074.

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8

Ahmed, Syed Muzaffor. "Molecular Shock Structure in Multifluid MagnetohydrodynamicS." Thesis, University of Leeds, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.486150.

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We present an investigation on the effects of magnetic dissipation and cooling due to spontaneous radiative emission in multifluid magnetohydrodynamic (MHD) shocks. Ideal MHD allows n small amplitude waves and therefore we can associate a shock with each. But, only non-linear fast and slow shocks are evolutionary. On smaller scales the structure ofshocks is determined by the non-ideal MHD equations and from neutral cooling. Therefore in a dense weakly ionised medium there exist three generic types of shock; C-type, J-type and C*-type. The shooting method can be used to calculate simple steady

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9

Legha, Prem, University of Western Sydney, of Science Technology and Environment College, and of Science Food and Horticulture School. "Molecular structure and odor mixture perception." THESIS_CSTE_SFH_Legha_P.xml, 2004. http://handle.uws.edu.au:8081/1959.7/549.

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The sense of smell is a primal sense for humans as well as animals.In everyday life the smells encountered are composed of dozens, even hundreds of odors; few arise from a single odorant. Enormous numbers of odors occur due to the vast variation in the concentration, size and structure of odorant molecules that makes olfaction differ from simpler visual or auditory dimensions. Accordingly, little is known about the ways in which changes in molecular structure and concentration of individual odorants change odor quality. Also, currently not much is understood about synergism/antagonism, how one

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10

Hellier, P. R. "The molecular structure of future fuels." Thesis, University College London (University of London), 2013. http://discovery.ucl.ac.uk/1387437/.

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Future fuels will be developed from a variety of biomass and fossil sources, and must seek to address the adverse environmental impacts of current fossil fuel usage. To this end, understanding how the molecular structure of a fuel impacts on the processes of combustion and emissions production is critical in selecting suitable feed-stocks and conversion methods. This work presents experimental studies carried out on a compression ignition engine equipped with a novel low volume fuel system. This system was designed and manufactured so as that several series of single-molecule fuels, and also b

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11

Daldrop, Peter. "Structure and molecular recognition in riboswitches." Thesis, University of Dundee, 2011. https://discovery.dundee.ac.uk/en/studentTheses/db338d42-75c1-43a6-be6a-11399f04989e.

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Riboswitches are cis-acting gene regulatory RNAs, which function without involvement of proteins. They have been implicated as drug targets and are attractive systems for the study of RNA-ligand binding and RNA folding. The purine riboswitch was used as a model system for RNA-ligand docking. Published binding data was successfully reproduced in silico and compounds predicted to bind the riboswitch in a virtual screening were tested experimentally. Structural data confirming the predicted binding mode for several cases was obtained. The problems encountered were not specific to RNA-ligand docki

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12

Kazantsev, Andrey. "Molecular flexibility in crystal structure prediction." Thesis, Imperial College London, 2011. http://hdl.handle.net/10044/1/9079.

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The packing of molecules in solids greatly affects the properties of the bulk materials. This is particularly important for the pharmaceutical industry, where the discovery of crystal forms at a late stage of process development can have disastrous consequences. As a result, the importance of polymorphism in crystal structures of organic molecules has been recognised for many years. This thesis presents computational developments that can complement experimental form screening of molecules for which conformational flexibility is significant. Current methods for crystal structure prediction are

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13

Legha, Prem. "Molecular structure and odor mixture perception." Thesis, View thesis, 2004. http://handle.uws.edu.au:8081/1959.7/549.

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The sense of smell is a primal sense for humans as well as animals.In everyday life the smells encountered are composed of dozens, even hundreds of odors; few arise from a single odorant. Enormous numbers of odors occur due to the vast variation in the concentration, size and structure of odorant molecules that makes olfaction differ from simpler visual or auditory dimensions. Accordingly, little is known about the ways in which changes in molecular structure and concentration of individual odorants change odor quality. Also, currently not much is understood about synergism/antagonism, how one

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14

Legha, Prem. "Molecular structure and odor mixture perception." View thesis, 2004. http://library.uws.edu.au/adt-NUWS/public/adt-NUWS20040723.142239/index.html.

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Thesis (M.Sc. (Hons)) -- University of Western Sydney, 2004.<br>"This thesis was submitted in fulfilment of the requirements for the degree of Master of Science (Hons) in the Centre for Advanced Food Research, University of Western Sydney, June 2004" Includes bibliography.

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15

Huang, Tian He. "Investigation of cyclodextrin formulations by combined experimental and molecular modeling techniques." Thesis, University of Macau, 2018. http://umaclib3.umac.mo/record=b3952153.

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16

Bliven, Spencer Edward. "Structure-Preserving Rearrangements| Algorithms for Structural Comparison and Protein Analysis." Thesis, University of California, San Diego, 2015. http://pqdtopen.proquest.com/#viewpdf?dispub=3716489.

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<p> Protein structure is fundamental to a deep understanding of how proteins function. Since structure is highly conserved, structural comparison can provide deep information about the evolution and function of protein families. The Protein Data Bank (PDB) continues to grow rapidly, providing copious opportunities for advancing our understanding of proteins through large-scale searches and structural comparisons. In this work I present several novel structural comparison methods for specific applications, as well as apply structure comparison tools systematically to better understand global pr

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17

Bianchi, Laurent. "The structure of molecular liquids : neutron diffraction and molecular dynamics simulations." Thesis, University of Dundee, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.312329.

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18

Spivak, Mariano Alejo. "Electronic structure calculations on extended metal atom chains. Insights on structural, magnetic and transport properties." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/399580.

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En aquest treball, es van utilitzar diferents mètodes computacionals per estudiar les propietats de cadenes esteses de metalls de transició (EMACs en anglès). Es va simular la flexibilitat estructural de cadenes de tres àtoms de crom, amb CASSCF/CASPT2 i es van identificar estructures simètriques i asimètriques en un entorn de baixa energia. Basats en aquests resultats, vam realitzar dinàmiques moleculars de primers principis (AIMD) per entendre l'efecte de l'energia tèrmica i com aquesta modifica la proporció d'estructures. També es van estudiar els enllaços metall-metall en compostos de crom

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19

Sabir, Kenneth Spencer. "Visual Analytics Of 3D Macro Molecular Structure." Thesis, The University of Sydney, 2018. http://hdl.handle.net/2123/18860.

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Currently, molecular biology research is dominated by the rapid advances in DNA sequencing and related technologies. However, interpreting these data, and gaining insight into underlying molecular processes, remains challenging. Of the many strategies being pursued in this effort to understand the biomolecular machinery of life, one of the most enduring involves considering three-dimensional structure. Increasingly, experimental data is providing information on this 3D structure and dynamics of chromosomes in living cells –– these data, in turn, promise new insight into fundamental genomic pro

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20

Miller, Paul Francis. "Luminescence studies of molecular materials." Thesis, Imperial College London, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.342250.

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21

Kobayashi, Yusuke. "Molecular structure and evolution of chloroplast nucleoids." 京都大学 (Kyoto University), 2017. http://hdl.handle.net/2433/225437.

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22

Knight, Matthew John. "Molecular Adsorbate Structure Determination by Photoelectron Diffraction." Thesis, University of Warwick, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.491931.

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Scanned-energy mode photoelectron diffraction (PhD) has been used to determine the adsorption geometries and structural parameters of a selection of molecular adsorption systems. Furan on Pd(111) has been investigated with the support of 0 K-edge near-edge X-ray absorption fine 'structure (NEXAFS) measurements. Adsorption at temperatures below 160 K is molecular, with decomposition of the molecule occurring after heating the surface to 340 K via the reaction: C4H40 -+ CO + C3H3 + H. Low coverage molecular furan phase NEXAFS measurements determined that the plane of the molecule is approximatel

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23

Nguyen, Kim Trong. "Molecular dynamics study of the wurtzite structure." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp04/mq22368.pdf.

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24

Roney, Alfred B. "Structure and dynamics of heterogeneous molecular systems." [Tampa, Fla] : University of South Florida, 2006. http://purl.fcla.edu/usf/dc/et/SFE0001678.

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25

Hobson, Michael Paul. "The small-scale structure of molecular clouds." Thesis, University of Cambridge, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.282113.

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26

Karamertzanis, Panagiotis. "Prediction of crystal structure of molecular solids." Thesis, Imperial College London, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.411320.

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27

Fattah, Jamila. "Structure and dynamics of some molecular crystals." Thesis, University of Oxford, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.303690.

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28

Tongdang, Taewee. "Molecular structure of native and processed rices." Thesis, University of Nottingham, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368246.

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29

Moorcroft, D. "Molecular structure studies using NMR relaxation methods." Thesis, University of Salford, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.353972.

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30

Yates, P. C. "Investigation of molecular structure of macrocyclic complexes." Thesis, University of Reading, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373770.

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31

Rowan, Alan Edward. "NMR studies of molecular structure in solution." Thesis, University of Liverpool, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.291884.

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32

Thompson, Laura. "Synthesis and structure determination of molecular cocrystals." Thesis, University of Birmingham, 2013. http://etheses.bham.ac.uk//id/eprint/4007/.

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Research into cocrystals is just a small field within crystallography, though the significant rise of investigation into cocrystals has made it an exciting area of research. This thesis initially introduces the phenomenon of cocrystals, including the design, formation, structure solution and the properties of cocrystals. This thesis presents a number of new multi-component crystalline adducts that have been synthesised using dicarboxylic acids as coformers with isonicotinamide, nicotinamide or adenine. The first results chapter discusses a number of molecular adducts that contain distinct hydr

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33

Sharman, Gary Jonathon. "Structure and molecular recognition in secondary metabolites." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627506.

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34

Hughes, Alan Nigel. "The structure and spectra of molecular ions." Thesis, University of Newcastle upon Tyne, 2013. http://hdl.handle.net/10443/2217.

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I give a review of the theory of the hydrogen molecular ion H2+ and its isotopomers D2+ and HD+ including the direct analytical solution and the standard adiabatic approximation. I discuss dissociation limits for homonuclear and heteronuclear species; the effect of an external electric field; non adiabatic calculations, relativistic and radiative effects; and spectroscopic measurements of H2+ and D2+ with a comparison of theoretical to experimental values. I give a detailed description of the fast ion-beam spectrometer as used for both laser-beam and microwave spectroscopy and describe the cha

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35

Brass, Andrew Michael. "Molecular dynamics simulations of fluorite structure crystals." Thesis, University of Edinburgh, 1987. http://hdl.handle.net/1842/12714.

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36

Uzoh, O. G. "Modelling molecular flexibility for crystal structure prediction." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1460832/.

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In the crystal packing of molecules wherein a single bond links aromatic groups, a change in the torsion angle can optimise close packing of the molecule. The improved intermolecular interactions, Uinter, outweigh the conformational energy penalty, ΔEintra, to give a more stable lattice energy, Elatt = Uinter + ΔEintra. This thesis uses this lattice energy model hierarchically in a new Crystal Structure Prediction (CSP) algorithm, CrystalPredictor version 1.6, which varies the low-barrier torsion angles at the start of generating hypothetical crystal structures. The crystal structure of 1-benz

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37

Abildgaard, Jens. "Quantum chemical models in molecular structure elucidation /." Roskilde : Roskilde University, Department of Life Sciences and Chemistry, 1998. http://hdl.handle.net/1800/535.

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38

Rodger, Alison. "Molecular aspects of biomolecule structure and function." Thesis, The University of Sydney, 2002. http://hdl.handle.net/2123/516.

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All biological processes are fundamentally inter-molecular interactions. In order to understand, and hence control, biomolecular structure and function, methods are required that probe biological systems at the molecular level, ideally with those molecules being in their native environment. The research summarized herein has at its core the development and application of ultra violet (UV)-visible spectrophotometric techniquies for this prupose, in particular circular dichrosim (CD) and linear dichrosim (LD) but also absorbance, fluorescence and resonance light scattering. The spectroscopy is

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39

Rodger, Alison. "Molecular aspects of biomolecule structure and function." University of Sydney. Chemistry, 2002. http://hdl.handle.net/2123/516.

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All biological processes are fundamentally inter-molecular interactions. In order to understand, and hence control, biomolecular structure and function, methods are required that probe biological systems at the molecular level, ideally with those molecules being in their native environment. The research summarized herein has at its core the development and application of ultra violet (UV)-visible spectrophotometric techniquies for this prupose, in particular circular dichrosim (CD) and linear dichrosim (LD) but also absorbance, fluorescence and resonance light scattering. The spectroscopy is

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40

Culberson, Lori. "Molecular Electronic Structure via Photoelectron Imaging Spectroscopy." Diss., The University of Arizona, 2013. http://hdl.handle.net/10150/301677.

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This dissertation explores the use of photoelectron imaging spectrometry to probe the molecular electronic structure of various chemical systems, with an emphasis on photoelectron angular distributions. Experimental ion generation, mass selection, laser photodetachment, and photoelectron ion imaging were all done in a photoelectron imaging spectrometer described in detail. Results from simplistic systems, OH- and CH-, are used to illustrate the general and fundamental capabilities of imaging spectroscopy and angular distributions. This illustration is then expanded when both qualitative and qu

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41

MARCHESAN, DOMENICO. "ELECTRONIC STRUCTURE THEORY CALCULATIONS OF MOLECULAR PROPERTIES." Doctoral thesis, Università degli studi di Trieste, 2005. http://thesis2.sba.units.it/store/handle/item/13198.

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42

Pham, Cong Huy. "Molecular crystal structure prediction with evolutionary algorithm." Doctoral thesis, SISSA, 2015. http://hdl.handle.net/20.500.11767/4884.

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The layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, Projector-Augmented-Wave (PAW) and Gauge-Including Projector-Augmented-Wave (GIPAW) methods. In Chapter 2, we introduce the crystal structure prediction problem and present evolutionary algorithms as one solution to perform crystal structure search for molecular crystals. Chapter 3 and Chapter 4 are dedicated to the detailed results when using evolutionary algorithm in crystal structure search for the studies of glycine and cholesterol respectively

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43

Aleksandrov, Alexey. "Protéines : Structure fonction et évolution." Phd thesis, Ecole Polytechnique X, 2008. http://pastel.archives-ouvertes.fr/pastel-00004205.

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Tétracyclines (TC) sont une famille d'antibiotiques important, qui se lient SPECI ャ ... allié aux protéines du ribosome et solidaire. Le mécanisme le plus important de la résistance à la tétracycline est régie par sa reliure en Tc: Mg2 + complexe à la protéine Tet Repressor (TetR). Il est donc d'intérêt pour améliorer notre compréhension des deux Tc: TetR et Tc: liaison au ribosome. Les structures cristallines des tétracyclines dans plusieurs complexes avec les protéines et les ribosomes ont fourni des informations essentielles. Une approche complémentaire consiste à développer des modèles de

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44

Nenov, Artur. "Relation between molecular structure and ultrafast photoreactivity with application to molecular switches." Diss., lmu, 2012. http://nbn-resolving.de/urn:nbn:de:bvb:19-150470.

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45

O'Neill, Andrew. "Investigations in molecular structure : from scattering to molecular complexes of brominated compounds." Thesis, University of Glasgow, 2010. http://theses.gla.ac.uk/1709/.

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The main focuses of this research were to examine the capabilities of solution techniques to attempt to monitor the nucleation process in crystallisation, and to investigate structural outcomes of crystallisation processes, with reference to polymorphism and intermolecular interactions. To achieve this, work on the investigation of nucleation and early-stage crystallisation was carried out at the Department of Pharmaceutical Sciences at the University of Strathclyde and also at the central synchrotron facility of Station 2.1 at the SRS Daresbury. Small angle X-ray scattering (SAXS) was carried

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46

Jiménez, Rosés Mireia. "Structure and function of GPCRs." Doctoral thesis, Universitat Autònoma de Barcelona, 2019. http://hdl.handle.net/10803/667278.

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Los receptores acoplados a proteínas G (GPCRs) son la superfamilia más grande y diversa de proteínas transmembrana en Eucariotas. Estos receptores transducen una gran variedad de señales exógenas y endógenas como fotones, hormonas o neurotransmisores para iniciar la respuesta biológica en el interior de la célula. Son, por lo tanto, muy interesantes como dianas farmacológicas. Esta Tesis Doctoral se centra en la comprensión de la estructura y función de los GPCRs, mediante el uso de técnicas de la química computacional como son el modelado por homología, el anclaje molecular y las simul

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47

Banerjee, Sangeeta. "Host cell response to coronavirus infection." Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts Internataional, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3025137.

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48

Lakins, Johnathon N. "Structure and activity of human clusterin." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0021/NQ45178.pdf.

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49

Wu, Tao. "Structure-function analysis of vascular tethering molecules using atomic force microscope." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/31844.

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Thesis (Ph.D)--Mechanical Engineering, Georgia Institute of Technology, 2009.<br>Committee Chair: Zhu, Cheng; Committee Member: Barry, Bridgette; Committee Member: Boyan, Barbara; Committee Member: McEver, Rodger; Committee Member: McIntire, Larry. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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50

Watson, Aleksandra. "Molecular structure and function of C-type lectin-like molecules in innate immunity." Thesis, University of Oxford, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504625.

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