Dissertations / Theses on the topic 'Molecular structure'
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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.
Full textO'Dubhthaigh-Orgel, Joseph Patrick Rosen. "The molecular structure of collagen." Thesis, University of Stirling, 2000. http://hdl.handle.net/1893/1968.
Full textForsyth, G. A. "Molecular structure by diffraction methods." Thesis, University of Reading, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.384586.
Full textSantos, Flavio Bezerra dos. "Molecular structure and liquid crystallinity." Thesis, University of Southampton, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243176.
Full textRowles, Jonathan Henry. "The structure of molecular clouds." Thesis, University of Kent, 2011. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.544095.
Full textVaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.
Full textJarvis, Vern Marshall. "Studies of molecular cluster ions." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/30074.
Full textAhmed, Syed Muzaffor. "Molecular Shock Structure in Multifluid MagnetohydrodynamicS." Thesis, University of Leeds, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.486150.
Full textLegha, 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.
Full textMaster of Science (Hons)
Hellier, P. R. "The molecular structure of future fuels." Thesis, University College London (University of London), 2013. http://discovery.ucl.ac.uk/1387437/.
Full textDaldrop, Peter. "Structure and molecular recognition in riboswitches." Thesis, University of Dundee, 2011. https://discovery.dundee.ac.uk/en/studentTheses/db338d42-75c1-43a6-be6a-11399f04989e.
Full textKazantsev, Andrey. "Molecular flexibility in crystal structure prediction." Thesis, Imperial College London, 2011. http://hdl.handle.net/10044/1/9079.
Full textLegha, Prem. "Molecular structure and odor mixture perception." Thesis, View thesis, 2004. http://handle.uws.edu.au:8081/1959.7/549.
Full textLegha, Prem. "Molecular structure and odor mixture perception." View thesis, 2004. http://library.uws.edu.au/adt-NUWS/public/adt-NUWS20040723.142239/index.html.
Full text"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.
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.
Full textBliven, 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.
Full textProtein 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 properties of protein fold space.
Circular permutation describes a relationship between two proteins where the N-terminal portion of one protein is related to the C-terminal portion of the other. Proteins that are related by a circular permutation generally share the same structure despite the rearrangement of their primary sequence. This non-sequential relationship makes them difficult for many structure alignment tools to detect. Combinatorial Extension for Circular Permutations (CE-CP) was developed to align proteins that may be related by a circular permutation. It is widely available due to its incorporation into the RCSB PDB website.
Symmetry and structural repeats are common in protein structures at many levels. The CE-Symm tool was developed in order to detect internal pseudosymmetry within individual polypeptide chains. Such internal symmetry can arise from duplication events, so aligning the individual symmetry units provides insights about conservation and evolution. In many cases, internal symmetry can be shown to be important for a number of functions, including ligand binding, allostery, folding, stability, and evolution.
Structural comparison tools were applied comprehensively across all PDB structures for systematic analysis. Pairwise structural comparisons of all proteins in the PDB have been computed using the Open Science Grid computing infrastructure, and are kept continually up-to-date with the release of new structures. These provide a network-based view of protein fold space. CE-Symm was also applied to systematically survey the PDB for internally symmetric proteins. It is able to detect symmetry in ~20% of all protein families. Such PDB-wide analyses give insights into the complex evolution of protein folds.
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.
Full textSpivak, 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.
Full textEn este trabajo, se utilizaron diferentes métodos computacionales para estudiar las propiedades de cadenas extendidas de metales de transición (EMACs en inglés). Se simuló la flexibilidad estructural de cadenas de tres átomos de cromo, con CASSCF/CASPT2 y se identificaron estructuras simétricas y asimétricas en un entorno de baja energía. Basados en estos resultados, realizamos dinámicas moleculares de primeros principios (AIMD) para entender el efecto de la energía térmica y como ésta modifica la proporción de estructuras. También se estudiaron los enlaces metal-metal en compuestos de cromo, utilizando el modelo de orden de enlace efectivo (EBO) con los números de ocupación naturales de la función de onda CASSCF. Se calcularon constantes de acoplamiento magnético para compuestos bimetálicos y EMACs de níquel mediante dos estrategias. MC-PT2 con espacio activo mínimo utilizando orbitales moleculares mejorados a partir de un cálculo de estados-promediados, y se utilizó un método nuevo (MCPDFT) para el magnetismo de EMACs grandes, que ha mostrado buenos resultados en el compuesto de cinco níqueles. Finalmente, estudiamos propiedades del transporte de electrones para dos EMACs de rutenio. Proponemos el uso de un electrodo gate metálico para modular los niveles moleculares de los compuestos y obtener especies redox activas. También utilizamos un método químicamente más intuitivo, que propone crear pares iónicos dentro de la celda.
In this work we use different computational methods in the study of the properties of Extended Metal Atom Chains. The structural flexibility of trichromium chains has been simulated with CASSCF/CASPT2 and symmetric and asymmetric structures were identified in an extremely flat energy landscape. Based on these results, Ab initio molecular dynamic simulations were performed to understand how the thermal energy modifies the proportion of cited structures. In addition, the metal-metal bonding of chromium compounds was characterized using the Effective Bond Order (EBO) model with the natural occupation numbers of the CASSCF wave function. Furthermore, magnetic coupling constants were computed for nickel bimetallic and EMACs compounds, using two different approaches. Minimal active space MC-PT2 was performed with improved molecular orbitals based on state-average calculations, and a recently developed method (MCPDFT) used for the magnetism of large EMACs, showing good results in the five-nickel compound. Finally, the electron transport properties were simulated for two ruthenium EMACs. We propose the use of a metallic gate electrode to modulate the molecular levels of the compounds and achieve redox active species. In addition, another more chemically intuitive approach was tested, that consist of forming an ionic pair in-situ.
Sabir, Kenneth Spencer. "Visual Analytics Of 3D Macro Molecular Structure." Thesis, The University of Sydney, 2018. http://hdl.handle.net/2123/18860.
Full textMiller, Paul Francis. "Luminescence studies of molecular materials." Thesis, Imperial College London, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.342250.
Full textKobayashi, Yusuke. "Molecular structure and evolution of chloroplast nucleoids." 京都大学 (Kyoto University), 2017. http://hdl.handle.net/2433/225437.
Full textKnight, 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.
Full textNguyen, 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.
Full textRoney, Alfred B. "Structure and dynamics of heterogeneous molecular systems." [Tampa, Fla] : University of South Florida, 2006. http://purl.fcla.edu/usf/dc/et/SFE0001678.
Full textHobson, 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.
Full textKaramertzanis, Panagiotis. "Prediction of crystal structure of molecular solids." Thesis, Imperial College London, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.411320.
Full textFattah, Jamila. "Structure and dynamics of some molecular crystals." Thesis, University of Oxford, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.303690.
Full textTongdang, Taewee. "Molecular structure of native and processed rices." Thesis, University of Nottingham, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368246.
Full textMoorcroft, D. "Molecular structure studies using NMR relaxation methods." Thesis, University of Salford, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.353972.
Full textYates, 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.
Full textRowan, 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.
Full textThompson, Laura. "Synthesis and structure determination of molecular cocrystals." Thesis, University of Birmingham, 2013. http://etheses.bham.ac.uk//id/eprint/4007/.
Full textSharman, 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.
Full textHughes, Alan Nigel. "The structure and spectra of molecular ions." Thesis, University of Newcastle upon Tyne, 2013. http://hdl.handle.net/10443/2217.
Full textBrass, Andrew Michael. "Molecular dynamics simulations of fluorite structure crystals." Thesis, University of Edinburgh, 1987. http://hdl.handle.net/1842/12714.
Full textUzoh, O. G. "Modelling molecular flexibility for crystal structure prediction." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1460832/.
Full textAbildgaard, Jens. "Quantum chemical models in molecular structure elucidation /." Roskilde : Roskilde University, Department of Life Sciences and Chemistry, 1998. http://hdl.handle.net/1800/535.
Full textRodger, Alison. "Molecular aspects of biomolecule structure and function." Thesis, The University of Sydney, 2002. http://hdl.handle.net/2123/516.
Full textRodger, Alison. "Molecular aspects of biomolecule structure and function." University of Sydney. Chemistry, 2002. http://hdl.handle.net/2123/516.
Full textCulberson, Lori. "Molecular Electronic Structure via Photoelectron Imaging Spectroscopy." Diss., The University of Arizona, 2013. http://hdl.handle.net/10150/301677.
Full textMARCHESAN, 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.
Full textPham, Cong Huy. "Molecular crystal structure prediction with evolutionary algorithm." Doctoral thesis, SISSA, 2015. http://hdl.handle.net/20.500.11767/4884.
Full textAleksandrov, Alexey. "Protéines : Structure fonction et évolution." Phd thesis, Ecole Polytechnique X, 2008. http://pastel.archives-ouvertes.fr/pastel-00004205.
Full textNenov, 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.
Full textO'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/.
Full textJiménez, Rosés Mireia. "Structure and function of GPCRs." Doctoral thesis, Universitat Autònoma de Barcelona, 2019. http://hdl.handle.net/10803/667278.
Full textG protein-coupled receptors (GPCRs) are the largest and most diverse superfamily of transmembrane proteins in Eukaryotes. GPCRs transduce a huge variety of exogenous and endogenous signals such as photons, hormones or neurotransmitters to initiate biological responses in the cell interior. Therefore, they are very interesting therapeutic targets. This Doctoral Thesis focusses on the understanding of the structure and function of GPCRs, by applying computational chemistry techniques such as homology modelling, docking and molecular dynamics simulations. Particularly, the thesis addresses the structural determinants associated to the activation mechanism, the regulation by allosteric modulators, the oligomerization with other GPCR or additional proteins and the coupling to transducers (G proteins or arrestins).
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.
Full textLakins, 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.
Full textWu, 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.
Full textCommittee 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.
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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