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Dissertations / Theses on the topic 'Computer aided molecular and material design'

Author: Grafiati

Published: 4 June 2021

Last updated: 15 February 2022

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1

Zarnecka, J. M. "Assessing and developing methods to explore the role of molecular shape in computer-aided drug design." Thesis, Liverpool John Moores University, 2018. http://researchonline.ljmu.ac.uk/8888/.

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Shape-based approaches have many potential areas for development in the future for application to in silico pharmacology. Further exploration of the role of molecular shape may lead to better understanding of the substrate specificity of enzymes and the possibility to reduce toxic effects that may be caused by ligands binding to undesired target proteins. Methods exploiting molecular shape for activity and toxicity prediction might have a great influence on the drug discovery process. There are different approaches that might be used for this purpose, e.g. shape fingerprints and shape multipol

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2

Aeberhard, Philippe C. "Computational modelling of structure and dynamics in lightweight hydrides." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:bfaf28b1-da03-4ce9-8577-5e8c18eb05ae.

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Hydrogen storage in lightweight hydrides continues to attract significant interest as the lack of a safe and efficient storage of hydrogen remains the major technological barrier to the widespread use of hydrogen as a fuel. The metal borohydrides Ca(BH₄)₂ and LiBH₄ form the subject of this thesis; three aspects of considerable academic interest were investigated by density functional theory (DFT) and molecular dynamics (MD) modelling. (i) High-pressure crystal structures of Ca(BH₄)₂ were predicted from a structural analogy between metal borohydrides and isoelectronic metal oxides. The structur

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Seiser, Bernhard Josef. "Topologically close-packed phase prediction in Ni-based superalloys : phenomenological structure maps and bond-order potential theory." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:4298ebde-4b32-4dcc-b294-649493f9146c.

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Single crystal nickel-based superalloys are used in modern gas turbines because of their remarkable resistance to creep deformation at elevated temperatures, which is ensured by the addition of significant amounts of refractory elements. Too high concentrations of refractory elements can lead to the formation of topologically-close packed (TCP) phases during exposure to conditions of high temperature and stress which result in the degradation of the creep properties. The traditional methods for predicting the occurrence of TCP phases in Ni-based superalloys have been based on the PHACOMP and n

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4

Luccarelli, James Walter. "Conformational control by intramolecular hydrogen bonding." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:48b80a00-cad2-46be-9791-5acab5761ff2.

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Hydrogen bonds are directional, non-covalent interactions between hydrogen and electronegative atoms. Although generally weak, these interactions are critical to the stability of many biological systems including proteins and DNA. This dissertation explores small molecules in which an intramolecular hydrogen bond is the key determinant of conformation. Chapter 1 introduces the protein Grb2 SH3C, details its role in cancer signalling, and delineates the idea of peptidomimetics—small molecules which are functionalized to mimic the structure of a peptide and disrupt protein-protein interactions.

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5

Hodgkin, E. E. "Molecular similarity in computer-aided molecular design." Thesis, University of Oxford, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.379971.

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6

Lee, Devin. "Computer aided design for molecular inhibitors." Thesis, McGill University, 2010. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=86881.

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In-silico methods used to aid the development of therapeutic drugs have gained utility in the recent past and continue to grow in importance. Small molecule drugs for the use in the treatment of type 2 diabetes were designed using computational methods to probe the active site of Dipeptidyl Peptidase IV (DPP-IV) and were subsequently synthesized and tested in-vitro. A number of pseudodipeptides formed from derivatives of tryptophan and proline were synthesized. The effects of a tetrazole group on the pyrrolidine of proline were studied, as well as the effect of protecting groups on the activit

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7

Gianella-Borradori, Matteo Luca. "The identification & optimisation of endogenous signalling pathway modulators." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:4c87de5d-24a7-4998-8edb-917c3922aae1.

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<strong>Chapter 1</strong> Provides an overview of drug discovery with particular emphasis on library selection and hit identification methods using virtual based approaches. <strong>Chapter 2</strong> Gives an outline of the bone morphogenetic protein (BMP) signalling pathway and literature BMP pathway modulators. The association between the regulation of BMP pathway and cardiomyogenesis is also described. <strong>Chapter 3</strong> Describes the use of ligand based virtual screening to discover small molecule activators of the BMP signalling pathway. A robust cell based BMP responsive gene a

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8

O'Sullivan, Melanie Claire. "Template directed synthesis of porphyrin nanorings." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:c500c594-fa28-4857-b74e-b80d14b87202.

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This thesis describes supramolecular approaches to porphyrin nanorings. Cyclic porphyrin arrays resemble natural light harvesting systems, and it is of interest to probe the photophysical effects of bending the porphyrin aromatic π-system. A general overview of the synthesis and photophysical properties of porphyrins and their arrays is carried out in Chapter 1. The electronic structure of porphyrins is examined, and how conformational effects in oligomers, such as inter-porphyrin torsional angle and backbone bending influence the π-conjugation pathway. The structures of light harvesting compl

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9

Wu, Yue. "Computer-aided design of cellular manufacturing layout." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/1464/.

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10

Austin, Nick Donnelly. "Tools for Computer-Aided Molecular and Mixture Design." Research Showcase @ CMU, 2017. http://repository.cmu.edu/dissertations/894.

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This thesis explores mathematical optimization techniques to address the computeraided molecular and mixture design problems (CAMD/CAMxD). In particular, we leverage the power of mixed-integer linear programs (MILPs) to quickly and efficiently design over the massive chemical search space. These MILPs, when coupled with state-ofthe- art derivative-free optimization (DFO) methods, make for an efficient optimization strategy when designing mixtures of molecules or when considering a single molecule design problem that involves difficult thermodynamics or process models. In the first chapter, we

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11

Gallegos, Saliner Ana. "Molecular quantum similarity in QSAR: applications in computer-aided molecular design." Doctoral thesis, Universitat de Girona, 2004. http://hdl.handle.net/10803/7937.

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La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. <br/>Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de

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12

Ricketts, D. M. "Computer aided molecular design using a single user workstation." Thesis, University of Oxford, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375319.

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13

Du, Qishi. "Heuristic molecular lipophilicity potential for computer-aided rational drug design." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp02/NQ27402.pdf.

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14

Thalhammer, Armin. "Functional and inhibition studies on 2-oxoglutarate-dependent oxygenases." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:41c3f967-0dd2-47dd-8dd4-bc543b626221.

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This thesis explores roles of 2-oxoglutarate-dependent (2OG) oxygenases as interfaces that modulate steps in the flow of genetic information in cells in response to oxygen availability. Chapter 1 introduces mechanistic, biochemical and physiological aspects of major subfamilies of 2OG oxygenases, and their established regulatory roles in cells. In addition, structural and functional aspects of the ribosome and the translation process are discussed, with a focus on post-translational ribosome modifications. Chapter 2 investigates histone demethylases, which mediate chromatin-dependent regulatio

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15

Kayello, Hamed M. "Computer-Aided Molecular Design Using the Signature Molecular Descriptor: An Application to Design Novel Chemical Admixtures for Concrete." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1405352312.

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16

Chiu, Wai-kei, and 趙偉奇. "Hollowing and reinforcing 3D CAD models and representing multiple material objects for rapid prototyping." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2000. http://hub.hku.hk/bib/B29768470.

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Chiu, Wai-kei. "Hollowing and reinforcing 3D CAD models and representing multiple material objects for rapid prototyping /." Hong Kong : University of Hong Kong, 2000. http://sunzi.lib.hku.hk/hkuto/record.jsp?B22050498.

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18

Struebing, Heiko. "Identifying optimal solvents for reactions using quantum mechanics and computer-aided molecular design." Thesis, Imperial College London, 2011. http://hdl.handle.net/10044/1/9150.

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A new iterative hybrid methodology, incorporating quantum mechanics (QM) calculations and a computationally inexpensive computer-aided molecular design (CAMD) methodology, QM-CAMD, for identification of optimal solvents for reactions is presented. The methodology has been applied to a Menschutkin reaction, where pyridine and phenacyl bromide are the reactants. The QM calculations take on the form of density functional theory calculations with a given solvent treated using continuum solvation models. The accuracy of the solvent QM calculations is assessed by computing free energies of solvation

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19

Skone, Gwyn S. "Stratagems for effective function evaluation in computational chemistry." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:8843465b-3e5f-45d9-a973-3b27949407ef.

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In recent years, the potential benefits of high-throughput virtual screening to the drug discovery community have been recognized, bringing an increase in the number of tools developed for this purpose. These programs have to process large quantities of data, searching for an optimal solution in a vast combinatorial range. This is particularly the case for protein-ligand docking, since proteins are sophisticated structures with complicated interactions for which either molecule might reshape itself. Even the very limited flexibility model to be considered here, using ligand conformation ensemb

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20

Kumari, Vandana. "Structure-Based Computer Aided Drug Design and Analysis for Different Disease Targets." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1311612599.

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21

Guasch, Pàmies Laura. "Identification of natural products as antidiabetic agents using computer-aided drug design methods." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/111094.

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Els productes naturals derivats de plantes són una font abundant de compostos biològicament actius, molts dels quals han servit de base pel desenvolupament de productes nutracèutics i farmacèutics. El disseny de fàrmacs assistit per ordinador juga un paper essencial en la identificació de productes naturals bioactius, reduint els costos i esforços experimentals. La diabetis mellitus tipus 2 és considerada com "l’epidèmia del segle 21" i, en conseqüència, és un dels principals reptes en el descobriment de fàrmacs en l'actualitat. Per tant, aquesta tesi doctoral es centra en la identificació de

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22

Sturm, Noé. "Characterization of natural product biological imprints for computer-aided drug design applications." Thesis, Strasbourg, 2015. http://www.theses.fr/2015STRAF059/document.

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La comparaison de site peut-elle vérifier l’hypothèse: «Les origines biosynthétiques des produits naturels leurs confèrent des activités biologiques»? Pour répondre à cette question, nous avons développé un outil modélisant les propriétés accessibles au solvant des sites de liaison. La méthode a montré des aspects intéressants, mais elle souffre d’une sensibilité aux coordonnées atomiques. Cependant, des méthodes existantes nous ont permis de prouver que l’hypothèse est valide pour la famille des flavonoïdes. Afin d’étendre l’étude, nous avons développé un procédé automatique capable de recher

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23

Bodkin, Troy L. "Specifying a hybrid, multiple material CAD system for next-generation prosthetic design." Thesis, Loughborough University, 2017. https://dspace.lboro.ac.uk/2134/25595.

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For many years, the biggest issue that causes discomfort and hygiene issues for patients with lower limb amputations have been the interface between body and prosthetic, the socket. Often made of an inflexible, solid polymer that does not allow the residual limb to breathe or perspire and with no consideration for the changes in size and shape of the human body caused by changes in temperature or environment, inflammation, irritation and discomfort often cause reduced usage or outright rejection of the prosthetic by the patient in their day to day lives. To address these issues and move toward

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24

Singh, Kulveer. "Structure-function studies of the oxidoreductase bilirubin oxidase from Myrothecium verrucaria using an electrochemical quartz crystal microbalance with dissipation." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:0376cc7e-f572-4e0c-96f0-43b0b4b91d99.

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This thesis presents the development and redesign of a commercial electrochemical quartz crystal microbalance with dissipation (E–QCM–D). This was used to study factors affecting the efficiency of the four electron reduction catalysed by the fuel cell enzyme bilirubin oxidase from Myrothecium verrucaria immobilised on thiol modified gold surfaces. Within this thesis, the E–QCM–D was used to show that application of a constant potential to bilirubin oxidase adsorbed to thiol-modified gold surfaces causes activity loss that can be attributed to a change in structural arrangement. Varying the loa

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25

Lai-Yuen, Susana Karina. "Nano-scale Molecular Docking and Assembly Simulator (NanoDAS) with Haptic Force-Torque Rendering and Energy Minimization for Computer-Aided Molecular Design (CAMD)." NCSU, 2005. http://www.lib.ncsu.edu/theses/available/etd-06292005-164846/.

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The objective of this research is to investigate and develop computational and haptic interface techniques to facilitate the design of molecular docking and molecular assembly for computer-aided molecular design (CAMD). Nano-scale molecular docking and molecular assembly are vital for the discovery and development of medicines, nano-scale devices, and new materials. In this paper, a new method called NanoDAS (Nano-scale Docking and Assembly Simulator) is presented to determine the feasibility of a ligand molecule reaching the binding site of a receptor molecule. To improve the design of molecu

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McMeen, John Norman Jr. "Ranking Methods for Global Optimization of Molecular Structures." Digital Commons @ East Tennessee State University, 2014. https://dc.etsu.edu/etd/2447.

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This work presents heuristics for searching large sets of molecular structures for low-energy, stable systems. The goal is to find the globally optimal structures in less time or by consuming less computational resources. The strategies intermittently evaluate and rank structures during molecular dynamics optimizations, culling possible weaker solutions from evaluations earlier, leaving better solutions to receive more simulation time. Although some imprecision was introduced from not allowing all structures to fully optimize before ranking, the strategies identify metrics that can be used to

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Adluru, Hari Kishore. "A Novel Hip Implant Using 3D Woven Composite Material – Design and Analysis." FIU Digital Commons, 2015. http://digitalcommons.fiu.edu/etd/2318.

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The present research focuses on analyzing the possibility of implementing three dimensional woven composite (3DWC) materials in hip implants. The integration of 3DWCs in hip implants has the possibility to both extend the life-time and improve patient outcomes; by spatially varying mechanical properties to meet both biological needs as well as required mechanical loading. In this study, the bulk material properties of 3DWCs were varied based on woven composite architecture and determined using physics based models, which reflect the realistic geometries of fibers in compaction and preform. The

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Athri, Prashanth. "Application of Computer-Aided Drug Discovery Methodologies Towards the Rational Design of Drugs Against Infectious Diseases." Digital Archive @ GSU, 2008. http://digitalarchive.gsu.edu/chemistry_diss/20.

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Computer-aided drug discovery involves the application of computer science and programming to solve chemical and biological problems. Specifically, the QSAR (Quantitative Structure Activity Relationships) methodology is used in drug development to provide a rational basis of drug synthesis, rather than a trial and error approach. Molecular dynamics (MD) studies focus on investigating the details of drug-target interactions to elucidate various biophysical characteristics of interest. Infectious diseases like Trypanosoma brucei rhodesiense (TBR) and P. falciparum (malaria) are responsible for m

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Turra, Kely Medeiros. "Aplicação de modelagem molecular e de formalismo do CAMD (Computer-Aided Molecular Design) na elucidação do mecanismo de ação de inibidores de metalopropteinases de matriz." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-18022016-105120/.

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As metaloproteinases de matriz (MMP) são enzimas superexpressas em quase todos os tumores humanos, sendo que os subtipos MMP-2 e MMP-9 têm sido associados ao potencial metastático e prognóstico desfavorável em neoplasias malignas como, por exemplo, melanoma metastático e glioma. Compostos capazes de inibir a atividade destas enzimas podem representar potenciais agentes terapêuticos. O composto 4-nerolidilcatecol (4-NC), isolado de plantas do gênero Pothomorphe, apresentou resultados promissores para o tratamento do melanoma e glioma e foi capaz de atuar em várias etapas bioquímicas importantes

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Fulcher, Jared T. "A DESIGN PATHFINDER WITH MATERIAL CORRELATION POINTS FOR INFLATABLE SYSTEMS." UKnowledge, 2014. http://uknowledge.uky.edu/me_etds/39.

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The incorporation of inflatable structures into aerospace systems can produce significant advantages in stowed volume to mechanical effectiveness and overall weight. Many applications of these ultra-lightweight systems are designed to precisely control internal or external surfaces, or both, to achieve desired performance. The modeling of these structures becomes complex due to the material nonlinearities inherent to the majority of construction materials used in inflatable structures. Furthermore, accurately modeling the response and behavior of the interfacing boundaries that are common to m

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31

Lundborg, Magnus. "Computer-Assisted Carbohydrate Structural Studies and Drug Discovery." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-56411.

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Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. NMR spectroscopy is an advanced method that can be used to examine carbohydrates at the atomic level, but full assignments of the signals require much work. Reliable automation of this process would be of great help. Herein studies of Escherichia coli O-an

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Heintz, Juliette. "Systemic approach and decision process for sustainability in chemical engineering : Application to computer aided product design." Thesis, Toulouse, INPT, 2012. http://www.theses.fr/2012INPT0087/document.

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Dans un contexte de prise en compte croissante des enjeux environnementaux, l'industrie de la chimie et des procédés se retrouve confrontée à des problématiques de substitution de molécules. Les méthodes de formulation inverse, qui consistent en la recherche assistée par ordinateur de molécules satisfaisant un ensemble de contraintes, répondent de manière efficace à ces problématiques. A partir de l'analyse systémique des usages et fonctionnalités nécessaires dans ce contexte, nous développons un outil logiciel de formulation inverse mettant en oeuvre un algorithme génétique. Celui-ci est capa

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Kraus, Zachary. "Computational tools for preliminary material design of metals and polymer-ceramic nano composites." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/51795.

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In this dissertation, algorithms for creating estimated potentials for metals and modeling of nano composites are developed. The efficacy of the algorithms for estimated potentials were examined. The algorithm was found to allow molecular dynamic and Monte Carlo modeling to be included in the potential building process. Additionally, the spline based equations caused issues with the elastic constants and Young’s modulus due to extra local minima. Two algorithms were developed for improved modeling of nano composites: one was a random number generation algorithm for initializing polymer, second

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Bradley, Ryan T. "A Framework for Sustainable Material Selection for Multi-Generational Components." UKnowledge, 2015. http://uknowledge.uky.edu/me_etds/61.

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The early stages of a product’s design are a critical time for decisions that impact the entire life-cycle cost. Product designers have mastered the first generation; however, they currently do not have the ability to know the impact of their decisions on the multi-generational view. This thesis aims at closing the gap between total life-cycle information and the traditional design process in order to harbor sustainable value creation among all stakeholders involved. A framework is presented that uses a combination of a life-cycle costing methodology and an evolutionary algorithm in order to a

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Bydalek, David Russell. "Manufacture of Complex Geometry Component for Advanced Material Stiffness." DigitalCommons@CalPoly, 2018. https://digitalcommons.calpoly.edu/theses/1919.

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The manufacture, laminate design, and modeling of a part with complex geometry are explored. The ultimate goal of the research is to produce a model that accurately predicts part stiffness. This is validated with experimental results of composite parts, which refine material properties for use in a final prototype part model. The secondary goal of this project is to explore manufacturing methods for improved manufacturability of the complex part. The manufacturing portion of the thesis and feedback into material model has incorporated a senior project team to perform research on manufacturing

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Rodríguez, Torrecillas Ivan 1979. "Molecular basis to human P-glycoprotein reversion." Doctoral thesis, Universitat Pompeu Fabra, 2015. http://hdl.handle.net/10803/586099.

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ABC (ATP-binding cassette) transporters are involved in translocate a wide spectrum of molecules across the lipid bilayer and some of them are associated with various diseases. They also have an important role in multidrug resistance (MDR) in cancer, which has been a major obstacle in cancer chemotherapy and in the treatment of leishmaniasis. While diverse transporters may confer MDR phenotype in bacteria, in human it is mainly achieved by five ABC proteins, among them P-glycoprotein/(ABCB1). To understand the structural basis of P-gp inhibitory activity, to determine the ligand bindi

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Silva, Bárbara Athayde Vaz Galvão da. "Aplicação de metodologias do CADD (Computer-Aided Drug Design) a um conjunto de pirrolidina carboxamidas: mapeamento do farmacóforo e planejamento de novos protótipos tuberculostáticos potenciais." Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-10032013-232818/.

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A situação da tuberculose (TB) foi alterada de forma significativa pela síndrome de imunodeficiência adquirida (SIDA ou AIDS) e pelo aparecimento de novas cepas do Mycobacterium tuberculosis resistentes ao tratamento quimioterápico, que justificariam a pesquisa de novos agentes antimicobacterianos. Alvos interessantes têm emergido para o planejamento racional de novos fármacos contra a TB, particularmente, considerando processos metabólicos específicos que ocorrem durante a biossíntese da parede celular micobacteriana e que envolvem a síntese de ácidos graxos (FAS-II, fatty acid synthase). O s

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Harikumar, Warrier Pramod Kumar Warrier. "Design and evaluation of heat transfer fluids for direct immersion cooling of electronic systems." Diss., Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/44871.

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Comprehensive molecular design was used to identify new heat transfer fluids for direct immersion phase change cooling of electronic systems. Four group contribution methods for thermophysical properties relevant to heat transfer were critically evaluated and new group contributions were regressed for organosilicon compounds. 52 new heat transfer fluids were identified via computer-aided molecular design and figure of merit analysis. Among these 52 fluids, 9 fluids were selected for experimental evaluation and their thermophysical properties were experimentally measured to validate the group c

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Sepp, Löfgren Nicholas. "Accelerating bulk material property prediction using machine learning potentials for molecular dynamics : predicting physical properties of bulk Aluminium and Silicon." Thesis, Linköpings universitet, Teoretisk Fysik, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-179894.

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In this project machine learning (ML) interatomic potentials are trained and used in molecular dynamics (MD) simulations to predict the physical properties of total energy, mean squared displacement (MSD) and specific heat capacity for systems of bulk Aluminium and Silicon. The interatomic potentials investigated are potentials trained using the ML models kernel ridge regression (KRR) and moment tensor potentials (MTPs). The simulations using these ML potentials are then compared with results obtained from ab-initio simulations using the gold standard method of density functional theory (DFT),

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Cockroft, Nicholas T. "Applications of Cheminformatics for the Analysis of Proteolysis Targeting Chimeras and the Development of Natural Product Computational Target Fishing Models." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu156596730476322.

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Sweeney, Benjamin Andrew. "The Effect of Biocomposite Material In A Composite Structure Under Compression Loading." DigitalCommons@CalPoly, 2017. https://digitalcommons.calpoly.edu/theses/1932.

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While composite structures exhibit exceptional strength and weight saving possibilities for engineering applications, sometimes their overall cost and/or material performance can limit their usage when compared to conventional structural materials. Meanwhile ‘biocomposites’, composite structures consisting of natural fibers (i.e. bamboo fibers), display higher cost efficiency and unique structural benefits such as ‘sustainability’. This analysis will determine if the integration of these two different types of composites are beneficial to the overall structure. Specifically, the structure will

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Thinnes, Cyrille Christophe. "Chemical and biological studies on human oxygenases." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:455f2e65-f294-461b-b44f-cd53796b14a0.

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As depicted in Chapter I, 2-oxoglutarate- (2OG) dependent oxygenases are ubiquitous in living systems and display a wide range of cellular functions, spanning metabolism, transcription, and translation. Although functionally diverse, the 2OG oxygenases share a high degree of structural similarities between their catalytic sites. From a medicinal chemistry point of view, the combination of biological diversity and structural similarity presents a rather challenging task for the development of selective small molecules for functional studies in vivo. The non-selective metal chelator 8-hydroxyqui

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Chang, Cheng. "In silico approaches for studying transporter and receptor structure-activity relationships." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1117553995.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from first page of PDF file. Document formatted into pages; contains xvii, 271 p.; also includes graphics. Includes bibliographical references (p. 245-269). Available online via OhioLINK's ETD Center

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Gutiérrez, de Terán Castañón Hugo. "Modelización molecular de los receptores de adenosina y sus ligandos en el marco de diseño de fármacos asistido por ordenador." Doctoral thesis, Universitat Pompeu Fabra, 2004. http://hdl.handle.net/10803/7075.

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El objetivo de la presente tesis es el de aportar conocimiento sobre la bioquímica y la farmacología de los receptores de adenosina, así como entender las relaciones entre estructura química y actividad farmacológica de los ligandos existentes para estos receptores. Con este objetivo se han empleado distintas técnicas y metodologías del diseño de fármacos asistido por ordenador. Los resultados presentados en este trabajo incluyen:<br/><br/>· El desarrollo de una estrategia original para la selección de una muestra que cubra adecuadamente la diversidad molecular existente en una base de datos d

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45

Lage, Aldo Márcio Fonseca. "Modelagem geométrica computacional das etapas de prensagem e sinterização de pastilhas e de laminação de placas combustíveis em dispersão de microesferas de (Th,25%U) O2 em matriz de aço inoxidável." CNEN - Centro de Desenvolvimento da Tecnologia Nuclear, Belo Horizonte, 2005. http://www.bdtd.cdtn.br//tde_busca/arquivo.php?codArquivo=46.

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Nenhuma<br>Neste trabalho foi realizada a modelagem geométrica computacional das Cetapas de prensagem e sinterização da pastilha e da laminação da placa de combustível nuclear contendo microesferas de (Th,25%U)O2 dispersas em matriz de aço inoxidável com o objetivo de avaliar a distribuição destas microesferas nas diversas etapas do processamento. As regras de modelagem foram desenvolvidas baseadas nos parâmetros de cada etapa da fabricação da placa combustível. Para isto foram obtidas placas através do processamento por laminação de molduras de chapas de aço inoxidável, contendo pastilha fabr

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Pattou, Denis. "Modelisation moleculaire assistee par ordinateur : etude et realisation du logiciel mol3d." Université Louis Pasteur (Strasbourg) (1971-2008), 1986. http://www.theses.fr/1986STR13020.

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Ghouali, Mohamed Amine. "NNouvel outil-d'aide à la conception de formes optimales : analyse de sensibilité analytique locale : principes, validation et applications." Cachan, Ecole normale supérieure, 1997. http://www.theses.fr/1997DENS0018.

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Cette thèse fait l'objet du développement d'un outil d'aide a la conception de forme optimale. Il s'agit de la méthode d'analyse de sensibilité analytique locale. Celle-ci consiste à évaluer la sensibilité (dérivée partielle) d'un champ (déplacements, contraintes,. . . ) solution d'un problème aux limites elliptique. Cette sensibilité sera ensuite utilisée pour le calcul du gradient du critère d'optimisation. L'approche analytique de la méthodologie a été d'abord précisée en confrontant celle-ci a une méthode (analytique) d'analyse de sensibilité globale, dans le cas des problèmes de Dirichlet

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Huisman, Maximiliaan. "Vision Beyond Optics: Standardization, Evaluation and Innovation for Fluorescence Microscopy in Life Sciences." eScholarship@UMMS, 2019. https://escholarship.umassmed.edu/gsbs_diss/1017.

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Fluorescence microscopy is an essential tool in biomedical sciences that allows specific molecules to be visualized in the complex and crowded environment of cells. The continuous introduction of new imaging techniques makes microscopes more powerful and versatile, but there is more than meets the eye. In addition to develop- ing new methods, we can work towards getting the most out of existing data and technologies. By harnessing unused potential, this work aims to increase the richness, reliability, and power of fluorescence microscopy data in three key ways: through standardization, evaluat

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López, Muñoz Laura. "Homology modeling and structural analysis of the antipsychotic drugs receptorome." Doctoral thesis, Universitat Pompeu Fabra, 2010. http://hdl.handle.net/10803/7228.

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Classically it was assumed that the compounds with therapeutic effect exert their action interacting with a single receptor. Nowadays it is widely recognized that the pharmacological effect of most drugs is more complex and involves a set of receptors, some associated to their positive effects and some others to the side effects and toxicity. Antipsychotic drugs are an example of effective compounds characterized by a complex pharmacological profile binding to several receptors (mainly G protein-coupled-receptors, GPCR). In this work we will present a detailed study of known antipsychotic drug

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Rosenbaum, Tommy. "Performance prediction of a future silicon-germanium heterojunction bipolar transistor technology using a heterogeneous set of simulation tools and approaches." Thesis, Bordeaux, 2017. http://www.theses.fr/2017BORD0550/document.

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Les procédés bipolaires semi-conducteurs complémentaires à oxyde de métal (BiCMOS) peuvent être considérés comme étant la solution la plus généralepour les produits RF car ils combinent la fabrication sophistiquée du CMOSavec la vitesse et les capacités de conduction des transistors bipolaires silicium germanium(SiGe) à hétérojonction (HBT). Les HBTs, réciproquement, sontles principaux concurrents pour combler partiellement l'écart de térahertzqui décrit la plage dans laquelle les fréquences générées par les transistors etles lasers ne se chevauchent pas (environ 0.3 THz à 30 THz). A_n d'évalu

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