Dissertations / Theses: 'Drug design computer graphics'

1

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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Grandhee, Ashok A. "Design of a computer graphics laboratory." Ohio : Ohio University, 1985. http://www.ohiolink.edu/etd/view.cgi?ohiou1184005646.

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Kaplan, Craig S. "Computer graphics and geometric ornamental design /." Thesis, Connect to this title online; UW restricted, 2002. http://hdl.handle.net/1773/6887.

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Pfautz, Jonathan David. "Depth perception in computer graphics." Thesis, University of Cambridge, 2001. https://www.repository.cam.ac.uk/handle/1810/284360.

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Kandil, Sahar. "Computer aided drug design." Thesis, Cardiff University, 2009. http://orca.cf.ac.uk/55845/.

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Hepatitis C virus (HCV) chronic infection represents one of the major and still unresolved health problems. HCV infecting 3% of the world population, leading to chronic hepatitis, liver cirrhosis and hepatocellular carcinoma in addition to the extrahepatic manifestations. No efficient therapy exists; the standard dual treatment with peg IFN-alpha and ribavirin is effective only in 55% of the selected cases with substantial side effects in addition to the high cost. To date, there is no vaccine against HCV due to the high variability of the RNA genome. NS3 helicase is one of the non-structural proteins whose activity is indispensable for viral RNA replication and its inhibition is estimated to arrest viral proliferation and indirectly stimulate a cellular antiviral response against ds RNA. In our project we proposed to use structure based knowledge of the x-ray crystal structure of helicase enzyme to design and synthesise different scaffolds of novel potential HCV NS3 helicase inhibitors. Using different computer software packages, we manage to design a number of small focused libraries of compounds, which were used for docking simulations. The results obtained in silico guided the selection of two series of promising compounds for synthesis. In the first series; several quinazoline derivatives were prepared and evaluated for antiviral activity in subgenomic replicon assay showing EC50 in the low muM range with relatively high selectivity index. In the second series of pyrrole or phenyl based compounds, irreversible inhibition of helicase is assumed through addition to the electrophilic warheads of the alpha,beta-unsaturated ketones, thiols or 1,2,4 thiadiazoles based inhibitors. Among the synthesised compounds a number showed a sub muM activity in the helicase enzyme assay. These promising findings are considered to be a starting point for further optimisation of structure, activity and toxicity relationships.

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Prochaska, Roy J. "Design planner [copyright] : an interactive guide for design planning /." Online version of thesis, 1992. http://hdl.handle.net/1850/11612.

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7

Ewins, Jon Peter. "Algorithm design and 3D computer graphics rendering." Thesis, University of Sussex, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.310664.

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3D Computer graphics is becoming an almost ubiquitous part of the world in which we live. being present in art. entertainment. advertising. CAD. training and education. scientific visualisation and with the growth of the internet. in e-commerce and communication. This thesis encompasses two areas of study: The design of algorithms for high quality. real-time 3D computer graphics rendering hardware and the methodology and means for achieving this. When investigating new algorithms and their implementation in hardware. it is important to have a thorough understanding of their operation. both individually and in the context of an entire architecture. It is helpful to be able to model different algorithmic variations rapidly and experiment with them interchangeably. This thesis begins with a description of software based modelling techniques for the rapid investigation of algorithms for 3D computer graphics within the context of a C++ prototyping environment. Recent tremendous increases in the rendering performance of graphics hardware have been shadowed by corresponding advancements in the accuracy of the algorithms accelerated. Significantly. these improvements have led to a decline in tolerance towards rendering artefacts. Algorithms for the effective and efficient implementation of high quality texture filtering and edge antialiasing form the focus of the algorithm research described in this thesis. Alternative algorithms for real-time texture filtering are presented in terms of their computational cost and performance. culminating in the design of a low cost implementation for higher quality anisotropic texture filtering. Algorithms for edge antialiasing are reviewed. with the emphasis placed upon area sampling solutions. A modified A-buffer algorithm is presented that uses novel techniques to provide: efficient fragment storage; support for multiple intersecting transparent surfaces; and improved filtering quality through an extendable and weighted filter support from a single highly optimised lookup table.

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Pooler, G. W. "Studies on drug molecules by theoretical methods, NMR and computer graphics." Thesis, City University London, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375823.

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Iarocci, Maria. "Three dimensional graphics tool for motion design." Thesis, McGill University, 1994. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=22741.

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This thesis describes the creation of a three dimensional graphics tool that helps a user design, understand and visualize motion of articulated bodies. The linkages that can be considered are closed chains of links or open chains of links having zero to two fixed joints. An open linkage can be viewed as a robot arm, where vertical connecting edges of the linkage are analogous to joints connecting segments of a robot arm. A closed linkage can be viewed as two arms cooperating to move a single point. The visualization tool is an application which animates the linkages moving from an initial to final configuration in three space. The moves permitted by the application are limited to translations, rotations and "line tracking" motions (7). Spherical obstacles may be added to the environment.

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Zhao, Die. "Graphics Editor." Thesis, Växjö University, School of Mathematics and Systems Engineering, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:vxu:diva-1195.

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The human enters into the information age in 21st century; the computer science and technology are developed at full speed, and already infiltrate into various field extensively. Resultantly manual drawing gradually is phased out, for those designers who have no prior experience in the computer operation are concerned, they need to have a kind of two-dimensional graphical tool. Graphics editor system arose to the request for designing planar figures for people who have little knowledge in computer.

This paper describes the development process of this system what is studied for the foundation, utilize object-oriented method to analyze, design with computer figure, and adopt Visual C ++ 6.0 as the developing platform. All these have been finished after 1 month or so. It designs to be two-dimensional graphical software with diverse function which operates simply, easy to study, mutual interface friendly graphics editor system and has satisfied some figure users at present with the new demand as well.

The following main functions have been realized in this application: It can draw various figures, such as dot, line, circle, arc, parabola and curve, modify them and comprehensive editing. Figure editor includes translation, mirroring, rotating and some similar operations. Comprehensive drawing includes drawing polygon (sealed and arbitrary polygon), round tangent line, round circle contact, line circle contact, some circle contacts and so forth. Meanwhile obtain the point of intersect between the arbitrary crossing, and draw different figures basically according to the points of intersect. By the way, it is capable to cancel and redraw the editing.

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Seehra, Gurinder. "Communication design management." Thesis, Birmingham City University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.272178.

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Hodgkinson, Derek Anthony Martin. "Computer graphics applications in offshore hydrodynamics." Thesis, University of British Columbia, 1987. http://hdl.handle.net/2429/26705.

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The results of hydrodynamic analyses of two problems involving offshore structures are displayed graphically. This form of presentation of the results and the liberal use of colour have been found to significantly help the ease in which the results are interpreted. For the transformation of waves around an artificial island, a time history of the evolution of the regular, unidirectional wave field around an artificial island is obtained. Through the use of colour, regions in which wave breaking occurs have been clearly defined. The numerical technique used is based on the finite element method using eight noded isoparametric elements. The determination of the transformed wave field takes wave breaking, wave refraction, diffraction, reflection and shoaling into account. The graphical display is achieved by using a plotting program developed for the output of finite element analyses. The motions of a semi-submersible rig are computed from the RAO curves of the rig, used to obtain its' small response in a random sea. The numerical technique used in the analysis assumes that the vertical members are slender and may be analysed using the Morison equation whereas the hulls are treated as large members which are discretised and analysed using diffraction theory. The discretisation of the cylinders and hulls together with the time history of the rig's motions are displayed graphically. Once again, the graphical display is plotted using a program developed for the output of finite element analyses for four noded elements. In this case, a finite element technique has not been employed but the results were ordered to act as though this is the case. The slender members (cylinders) and large members (hulls) are clearly distinguishable by using different colours. The elements used in the analysis are also clearly shown. The VAX 11/730 system was used to obtain the results shown. A video tape, using the results of a time stepping procedure, was made by successively recording the hardcopies produced by the VAX printer. The time stepping could also be seen, in real time, on the IRIS.
Applied Science, Faculty of
Civil Engineering, Department of
Graduate

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Jablonski, Sidney E. "Visual metaphors in computer-generated information graphics /." Online version of thesis, 1989. http://hdl.handle.net/1850/11545.

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Chalmers, Matthew J. "Realism and design techniques for multiprocessor graphics systems." Thesis, University of East Anglia, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.253537.

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Lindgren, Jonathan. "Tillämpningen och betydelsen av animationsprinciperna förmotion graphics design." Thesis, Högskolan i Gävle, Avdelningen för Industriell utveckling, IT och Samhällsbyggnad, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:hig:diva-16878.

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Han, Yiding. "Graphics Processing Unit-Based Computer-Aided Design Algorithms for Electronic Design Automation." DigitalCommons@USU, 2014. https://digitalcommons.usu.edu/etd/3868.

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The electronic design automation (EDA) tools are a specific set of software that play important roles in modern integrated circuit (IC) design. These software automate the design processes of IC with various stages. Among these stages, two important EDA design tools are the focus of this research: floorplanning and global routing. Specifically, the goal of this study is to parallelize these two tools such that their execution time can be significantly shortened on modern multi-core and graphics processing unit (GPU) architectures. The GPU hardware is a massively parallel architecture, enabling thousands of independent threads to execute concurrently. Although a small set of EDA tools can benefit from using GPU to accelerate their speed, most algorithms in this field are designed with the single-core paradigm in mind. The floorplanning and global routing algorithms are among the latter, and difficult to render any speedup on the GPU due to their inherent sequential nature. This work parallelizes the floorplanning and global routing algorithm through a novel approach and results in significant speedups for both tools implemented on the GPU hardware. Specifically, with a complete overhaul of solution space and design space exploration, a GPU-based floorplanning algorithm is able to render 4-166X speedup, while achieving similar or improved solutions compared with the sequential algorithm. The GPU-based global routing algorithm is shown to achieve significant speedup against existing state-of-the-art routers, while delivering competitive solution quality. Importantly, this parallel model for global routing renders a stable solution that is independent from the level of parallelism. In summary, this research has shown that through a design paradigm overhaul, sequential algorithms can also benefit from the massively parallel architecture. The findings of this study have a positive impact on the efficiency and design quality of modern EDA design flow.

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Light, Adam. "Design patterns for cartography and data graphics /." view abstract or download file of text, 2004. http://wwwlib.umi.com/cr/uoregon/fullcit?p3153792.

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Thesis (Ph. D.)--University of Oregon, 2004.
Typescript. Includes vita and abstract. Includes bibliographical references (leaves 93-97). Also available for download via the World Wide Web; free to University of Oregon users.

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Trout, Terry Thoke. "Design of computer animation languages /." Title page, contents and abstract only, 1990. http://web4.library.adelaide.edu.au/theses/09SM/09smt861.pdf.

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Salman, Amer Shaker. "Computer graphics studies of Islamic geometrical patterns and designs." Thesis, Bangor University, 1991. https://research.bangor.ac.uk/portal/en/theses/computer-graphics-studies-of-islamic-geometrical-patterns-and-designs(4141ebc4-aa5c-4d06-9e07-e68bd63ce88a).html.

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This thesis results from the following work: (1) We have carried out a comprehensive study of Islamic geometrical patterns. More then 300 patterns have been studied. We have given a critique of the work of previous authors on this subject and have discussed our own Ideas on the evolution of Islamic geometrical designs. (2) We have performed symmetry analysis on the patterns and classified them according to their symmetry groups. (3) We have extracted numerical data for efficient generation of the patterns based on the analysis In (2). The data for more than 300 patterns Is provided on the disk. (4) We have developed a mathematical formalism based on group theory and constructed algorithms suitable for the generation of the patterns using computer graphics. (5) the algorithms have been proved by writing an Interactive computer graphic program called Islamic Geometrical Patterns ' IGP'. A library of geometric Islamic patterns has been constructed. (6) At Lite end of this thesis, In an Appendix, we have provided suggestions for further extension of this work.

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Bardsley, Tim. "The design and evaluation of an autostereoscopic computer graphics display." Thesis, De Montfort University, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.390980.

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Kou, Xinyu. "Computer-aided design of heterogeneous objects." Click to view the E-thesis via HKUTO, 2005. http://sunzi.lib.hku.hk/hkuto/record/B34834114.

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Kou, Xinyu, and 寇欣宇. "Computer-aided design of heterogeneous objects." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2005. http://hub.hku.hk/bib/B34834114.

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Rust, Ciana. "Facilitating the implementation of Computer-Aided Design into the Engineering Graphics Design classroom." Diss., University of Pretoria, 2017. http://hdl.handle.net/2263/65464.

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The purpose of this study was to investigate what the EGD teacher needed in order to facilitate the successful implementation of CAD as an education tool into the EGD classroom. The researcher aimed to understand how teachers perceive CAD with regard to its usefulness and ease of use in an EGD class. The primary research question was as follows: What is needed to facilitate the implementation of CAD into the EGD classroom? The secondary research questions were: ? What are the barriers that prevent teachers from implementing CAD in their EGD classes? ? What lessons can be learnt from those schools where CAD has already been implemented? In the literature, the researcher looked at EGD as a subject presented in high school as well as the early roots of CAD. The external factors influencing the implementation of ICT in the classroom and the importance of CAD as a teaching tool were explored throughout the study. The theoretical framework used to support this study was the Technology Acceptance Model (TAM). The research approach towards this study was qualitative by nature and followed a multiple-case study design (Yin, 2003). The participants of the study were identified through a convenient-purposive sampling method. The researcher analysed data through an interpretivist point of view. The data analysis was done through the use of thematic analysis methods.
Dissertation (MEd)--University of Pretoria, 2017.
Science, Mathematics and Technology Education
MEd
Unrestricted

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Eker, Steven Mark. "Formal foundations for the design of rasterization algorithms and architectures." Thesis, University of Leeds, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.278276.

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Granath, Victor. "3D Printing for Computer Graphics Industry." Thesis, Högskolan i Gävle, Avdelningen för Industriell utveckling, IT och Samhällsbyggnad, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:hig:diva-10439.

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Rapid prototyping is a relativity new technology and is based on layered manufacturing which has similarities to the method an ordinary desktop paper printer works. This research is to obtain a better understanding on how to use computer graphics software, in this particular case Autodesk Maya, to create a model. The goal is to understand how to create a suitable mesh of a 3D model for use with a 3D printer and produce a printed model that is equivalent to the CAD software 3D model. This specific topic has not been scientifically documented which has resulted in an actual 3D model.

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ALBUQUERQUE, HELENA CAVALCANTI DE. "HOW TO REPRESENT THE PRODUCT DESIGN: ORDINARY AND COMPUTER GRAPHICS WAYS." PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO, 2003. http://www.maxwell.vrac.puc-rio.br/Busca_etds.php?strSecao=resultado&nrSeq=4209@1.

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PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO
Representações gráficas bidimensionais - tais como o desenho - e modelos tridimensionais físicos (maquetes, mock- ups ou protótipos) são recursos tradicionalmente utilizados por designers para comunicar a idéia de um projeto. Com a crescente inserção do computador no cotidiano e o desenvolvimento do CAD (Computer Aided Design), as áreas projetuais ganharam mais um recurso de representação gráfica: o desenho auxiliado por computador. Diante deste panorama, esta pesquisa procurou investigar junto a alunos e professores do curso de Desenho Industrial com Habilitação em Projeto de Produto do Departamento de Artes e Design da PUC-Rio como se dá a representação e apresentação de seus projetos. A partir da análise do discurso dos entrevistados verificou-se a necessidade de se investigar não só como as diferentes habilidades e processos de representação bidimensional e tridimensional da idéia são utilizadas em paralelo, tais como a habilidade em desenhar à mão, a elaboração de modelos físicos, e a modelagem digital, mas também de se dar o devido destaque ao questionamento, por parte dos entrevistados, da estrutura curricular atual do curso, e sua demanda por novas frentes de atuação da disciplina de Computação Gráfica, de forma a permitir maior capacitação profissional aos alunos de projeto de produto.
Two-dimensional graphic representation - such as drawings - and physical three-dimensional models - such as mock-ups and prototypes - are resources traditionally used by designers to communicate the idea of a project. With the growth of computer use and the development of CAD (Computer Aided Design), project areas gained one more graphic representation resource. Considering this scenario, this research work has investigated how Product Design students at Pontificia Universidade Católica in Rio de Janeiro do the representation and presentation of their projects. The research was based on interviews with teachers and students and concluded that both human varied capabilities and two- dimensional or three-dimensional representation are relevant - hand drawing ability, drawing practice, physical models manufacturing and digital modeling are equally important. It was also verified that there is a strong aspiration between the interviewees for a revision of the present course structure and for the development of new areas of Computer Graphics utilization, so that the Product Design students can achieve a better level of professional capability.

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Sun, Jian. "Computer-aided drug design for influenza A virus." Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B44205156.

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Sun, Jian, and 孙健. "Computer-aided drug design for influenza A virus." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B44205156.

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Bertoline, Gary R. "The effectiveness of using CADD (Computer-Aided Design Drafting) to learn engineering design graphics /." The Ohio State University, 1987. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487326511714672.

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Parborg, Sebastian, and Rasmus Holm. "Generative design of game graphics and levels." Thesis, Linköpings universitet, Interaktiva och kognitiva system, 2018. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-149036.

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This thesis describes the implementation and evaluation of a modular approach for generating 2D side-scroller game levels from a procedurally generated 3D world. Manually generating large amounts of game levels can take considerable amounts of time, and it maybe desirable to automate this process, using procedural content generation. The problem with using procedural content generation is that it is hard to generate coherent game levels. We implement a modular pipeline which, given a set of heightmaps, generates a 3Dworld. From this world, 2D game levels are generated by pathing and extracting terrain features which influence the content in the game levels. The resulting 2D game levels will, using our approach, have a coherent and logical look. The game levels themselves do not contain any interesting gameplay. Instead they rely on a game level designer to add gameplay elements. The resulting modular implementation is considered a success, it proves that it is possible to generate 2D game levels from a procedurally generated 3Dworld, using the features of that world.

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Kirby, Catherine Haven. "Computer animation design and execution : integrating poetry and technology /." Online version of thesis, 1988. http://hdl.handle.net/1850/10310.

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Waldern, J. D. "Interactive three-dimensional graphical data input for computer aided design." Thesis, De Montfort University, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377910.

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Jacobson, Alan L. "An object oriented curve and surface framework." Thesis, This resource online, 1993. http://scholar.lib.vt.edu/theses/available/etd-06112009-063849/.

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Chuang, Erika Shu-Ching. "Design and implementation of a real-time video and graphics scaler." Thesis, Massachusetts Institute of Technology, 1997. http://hdl.handle.net/1721.1/43499.

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Thesis (M. Eng.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 1997.
Includes bibliographical references (leaf 112).
by Erika Shu-Ching Chuang.
M.Eng.

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Iqbal, Rafhat. "Shape-preserving algorithms for curve and surface design." Thesis, University of Newcastle Upon Tyne, 1998. http://hdl.handle.net/10443/2089.

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This thesis investigates, develops and implements algorithms for shape- preserving curve and surface design that aim to reflect the shape characteristics of the underlying geometry by achieving a visually pleasing interpolant to a set of data points in one or two dimensions. All considered algorithms are local and useful in computer graphics applications. The thesis begins with an introduction to existing methods which attempt to solve the shape-preserving 1 curve interpolation problem using C cubic and quadratic splines. Next, a new generalized slope estimation method involving a parameter t, which is used to control the size of the estimated slope and, in turn, produces a more visually pleasing shape of the resulting curve, is proposed. Based on this slope generation formula, new automatic and interactive algorithms for constructing 1 shape-preserving curves from C quadratic and cubic splines are developed and demonstrated on a number of data sets. The results of these numerical experiments are also presented. Finally, a method suggested by Roulier which 1 generates C surfaces interpolating arbitrary sets of convex data on rectangular grids is considered in detail and modified to achieve more visually pleasing surfaces. Some numerical examples are given to demonstrate the performance of the method.

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Kite, Thomas David. "Design and quality assessment of forward and inverse error diffusion halftoning algorithms /." Digital version accessible at:, 1998. http://wwwlib.umi.com/cr/utexas/main.

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Tai, Hui-Chung. "Computer-aided drug design of photoactivated platinum anticancer complexes." Thesis, University of Warwick, 2011. http://wrap.warwick.ac.uk/55656/.

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Platinum(IV) complexes are usually inert and stable compounds which can be photoactive pro-drugs to produce Pt(II) species with promising anti-cancer activity. Studies of the photochemistry of Pt(IV) complexes by time-dependent density functional theory (TDDFT) and spectroscopic methods show close agreement. Broad exploration of cis/trans geometries, trans influences, the nature of the OR− and (pseudo)halogen ligands, electron-withdrawing/donating/ delocalizing substituents on the N-ligands, and intramolecular H-bonds shows that (1) the design of platinum(IV) complexes with intense bands shifted towards longer wavelengths (~330 nm) can be achieved by introducing intramolecular Hbonds involving the OH ligands and 2-hydroxyquinoline or by iodido ligands, (2) mesomeric electron-withdrawing substituents on pyridine result in low-energy absorption with significant intensity in the visible region, and (3) the distinct makeup of the molecular orbitals in electronic transitions for cis/trans-{Pt(N3)2} isomers result in different photoproducts. In general, the comparison of the optimised geometries shows that Pt(IV) complexes with longer Pt−L bonds are more likely to undergo photoreduction with longer-wavelength light. Complex trans, trans, trans-[Pt(N3)2(OH)2(NH3)(4-nitropyridine)] was first synthesised. The experimental UV-Vis spectrum in aqueous solution correlates well with the intense band in the computed spectrum whereas the overlay in the low-energy absorption region can be improved by a solvent model. This combined computational and experimental study shows that TDDFT can be a design tool to tune the coordination environment for optimizing photoactive Pt(IV) compounds as anticancer agents without immediate need for synthesis. Additionally, molecular modeling is used to study DNA distortions induced by binding metal-containing fragments derived from cisdiamminodichloroplatinum( II) (cisplatin) and a new class of photoactive platinum anticancer drugs. Ligand field molecular mechanics (LFMM) parameters for Pt– guanine interactions are derived and validated against a range of experimental structures from the Cambridge Structural Database, published quantum mechanics/molecular mechanics (QM/MM) structures of model Pt-DNA systems and additional DFT studies. LFMM gives a good description of the local Ptguanine coordination at a fraction of the computational cost of QM/MM methods. The force field is then used to develop protocols for ligand field molecular dynamics (LFMD) simulations using experimentally characterised bifunctional DNA adducts involving both an intra- and an interstrand crosslink of cisplatin as a prelude to studying the interaction of trans-{Pt(py)2}2+ (P, py = pyridine), the major photoproduct of the novel platinum(IV) complex trans,trans,trans- [Pt(N3)2(OH)2(py)2] (17), with the DNA duplex dodecamer, d(C1C2T3C4T5C6G7T8C9T10C11C12)• d(G13G14A15G16A17C18G19A20G21A22G23G24). Based on the observed formation of a trans species when 17 is photoreduced in the presence of 5’-guanosine monophosphate plus the major-groove binding mode of the monofunctional complex cis-{Pt(NH3)2(py)}2+, P is proposed to coordinate to G7 and G19. This P-DNA adduct has a widened minor groove at one end of the platinated site and deepened minor groove at the opposite end, and exhibits a global bend of ~67° and an unwinding of ~20°. Brabec et al. subsequently demonstrated experimentally that such interstrand GG crosslinks can form as a result of the photoactivation of 17 in the presence of DNA. Such cross-links offer possibilities for specific protein–DNA interactions and suggest possible mechanisms to explain the high potency of this photoactivated complex.

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Khedr, Mohammed Abdou. "Computer-aided drug design and synthesis of novel antivirals." Thesis, Cardiff University, 2010. http://orca.cf.ac.uk/54378/.

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The Flaviviridae is a family of 66 viruses of which almost half have been associated with human disease. The most well-known members are: Hepatitis C virus (HCV), Dengue virus (DV), and West Nile virus (WNV). Diseases caused by these viruses are a global health problem that put an estimated 2.5 billion people at risk. At present, there are neither vaccines nor other treatments available to prevent or cure these diseases. Potential targets for the development of therapeutics against the virus are the viral protease and polymerase. The aims of this project are to design and synthesize compounds that can be used as inhibitors for these two key enzymes for Dengue. Structure-based drug design methods utilize knowledge of a three dimensional structure of an enzyme/receptor to develop small molecules able to bind to the desired target, generating a specific biological response. These computer-based methodologies are now becoming an integral part of the drug discovery process and, although the principles of molecular recognition are far from being completely understood, some marketed compounds (i.e. Zanamivir, Lopinavir) have been developed with the help the of successful application of structure-based design techniques. Different structure-based drug design approaches have been used to identify putative new inhibitors for the Dengue protease and polymerase. A pharmacophore query has been built based on the active site of the Dengue protease enzyme and then used for screening different databases for identification of potential inhibitors. For the polymerase, a fragment-based approach has been used to find the fragments that would interact more efficiently with a specific binding pocket on the enzyme. The virtual library obtained by linking the best scored fragment was then docked to identify the most promising structures to be synthesized. The identification of potent small molecules that bind to receptors and enzymes is one of the major goals of chemical and biological research.

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Nomkoko, Thembelani Edmund. "Computer-aided chemical speciation in metal-based drug design." Doctoral thesis, University of Cape Town, 2002. http://hdl.handle.net/11427/21347.

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Formation constants of Cu²⁺, Ni²⁺, Zn²⁺, Ca²⁺ and Gd³⁺ with the polyamine(amide) ligands N,N' -bis(2-hydroxyiminopropionyl) propane-1,3-diamine (L² ) and (1, 15)- bis(N,N-dimethyl)-5, 11-dioxo-8-(N-benzyl)-l ,4,8, 12, 15-pentaazapentadecane (L³ ) as well as those of Gd³⁺ with 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioxime (L 1 ) were investigated by glass electrode potentiometry at 25°C and an ionic strength (I) of 0.15 mol dm-³.

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Klimenko, Kyrylo. "Computer-aided drug design of broad-spectrum antiviral compounds." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF008/document.

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De nouveaux antiviraux à large spectre, agissant comme intercalant d'acides nucléiques, ont été identifiés par criblage virtuel et grâce à des cartes de l’espace chimique. La 1ère partie de la thèse présente le modèle QSPR pour la solubilité aqueuse des molécules organiques dans une grande gamme de températures. Ce modèle a été utilisé pour l'évaluation de la solubilité des composés antiviraux. Dans la 2ème partie de cette thèse, les filtres structuraux, les modèles QSAR et pharmacophores sont présentés. Leur utilisation pour cribler une base de données contenant plus de 3,2 M de composés est ensuite décrite. Cette étape a conduit à sélectionner 55 touches qui ont été synthétisées et testées expérimentalement. Parmi eux, deux composés ont révélé une activité élevée contre le Vaccinia virus et une faible toxicité. Dans la 3ème partie de la thèse, l'approche par Cartes Topographiques Génératives (GTM) a été utilisée pour construire des cartes 2D de l'espace chimique des composés antiviraux. Les structures chimiques et les données expérimentales des composés antiviraux, présents dans la base de données ChEMBL, ont été extraites de la base, examinées et annotées avec les principaux Genus des virus. Ce jeu de données a été utilisé pour construire des cartes sur lesquels tous les autres composés de la base de données ChEMBL ont été projetés. L'analyse de ces cartes révèle des motifs structuraux caractérisant des types particuliers d'antiviraux
Virtual screening and cartography of chemical space approaches have been used for design of broad-spectrum antivirals acting as nucleic acids intercalators. The 1st part of thesis reports QSPR model for aqueous solubility of organic molecules within the wide temperature range. This model was later used for solubility assessment of antiviral compounds. In the second part of work, structural filters, QSAR and pharmacophore models were developed then used to screen a database containing some 3.2 M compounds. This resulted in 55 hits which were synthesized and experimentally tested. Two lead compounds displayed high activity against Vaccinia virus and low toxicity. In the 3d part of the thesis, Generative Topographic Mapping (GTM) approach was used to build 2D maps of chemical space of antiviral compounds. Experimental data on antiviral compounds were extracted from ChEMBL database, curated and annotated by major virus Genus. Selected dataset was used to build maps on which all other ChEMBL compounds were projected. Analysis of the maps revealed structural motifs characterizing particular types of antivirals

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Keating, Marla Jo Matlick. "Computers in college art and design programs /." Online version of thesis, 1992. http://hdl.handle.net/1850/11630.

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Seo, Jongwon. "Graphical interface design for equipment control in unstructured environments /." Digital version accessible at:, 1998. http://wwwlib.umi.com/cr/utexas/main.

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Lundwall, Clara. "Creating guidelines for game character designs : Bachelor thesis in the subject of computer graphics arts." Thesis, Luleå tekniska universitet, Institutionen för konst, kommunikation och lärande, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-64970.

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This thesis will address the subject of character design for games. I will look into developing a method for creating a design template that one can use as basic guidelines when designing a character. The thesis includes research work revolving the subject of how shapes and colors are used to convey a game character’s personality and identity without dialogue or context. How the use of different poses and combinations of lines and shapes help define a character and the essence of the characters role in the game. The essay includes the creation of a module, how it would be used in a character design pipeline, and also ideas on how the module could be further developed. The module is tested by being used to create three different characters and the result is presented along with an evaluation of the usability of the module in a design pipeline. The summary and discussion includes how the module might be useful for less experienced artist, whilst redundant for the more experienced. How the module gave an initial boost and starting point in the designing of the three characters in this essay is also discussed.
Denna uppsatts kommer att behandla ämnet karaktärsdesign för spel. Jag kommer att undersöka hur man utvecklar en metod för att skapa en designmall som man kan använda som grundläggande riktlinjer när man utformar en karaktär. Avhandlingen innehåller forskning som undersöker hur former och färger används för att förmedla en spelkaraktärs personlighet och identitet utan dialog eller sammanhang. Hur användningen av olika poseringar och kombinationer av linjer och former hjälper till att definiera en karaktär och karaktärens roll i spelet. I uppsatsen ingår skapandet av en modul, hur den skulle användas i en karaktärsdesign pipeline, och även idéer om hur modulen skulle kunna vidareutvecklas. Modulen testas genom att användas för att skapa tre olika karaktärer och resultatet presenteras tillsammans med en utvärdering av modulens användbarhet i en designpipeline. Sammanfattningen och diskussionen behandlar hur modulen kan vara användbar för mindre erfarna konstnärer, samtidigt som den kanske är överflödiga för de mer erfarna. Hur modulen gav ett första steg och utgångspunkt i utformningen av de tre karaktärerna i denna uppsats diskuteras också.

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Mansey, Pradeep P. "A PHIGS based graphics interface for MECSYN." Thesis, Virginia Polytechnic Institute and State University, 1987. http://hdl.handle.net/10919/53139.

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This thesis presents the development of an interactive graphics interface for MECSYN, a planar mechanism synthesis program. The purpose of this work is to produce a dynamic graphics interface, independent of a graphics device and providing a high level of user interaction. To achieve this, the proposed three-dimensional graphics standard PHIGS (Programmers Hierarchical Interactive Graphics System) is used for graphics support software. An overview of the synthesis theory is presented. The program structure is described and presented along with a listing of the graphics and interface routines of the program to aid in future development of the program (synthesis routines are not included). Several examples illustrating the features and use of the program have been included.
Master of Science

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Hafeez, Muhammad. "An expandable input/output and graphics system for distributed memory parallel computers." Thesis, University of Bath, 1990. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.235808.

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Damera-Venkata, Niranjan. "Analysis and design of vector error diffusion systems for image halftoning /." Full text (PDF) from UMI/Dissertation Abstracts International, 2000. http://wwwlib.umi.com/cr/utexas/fullcit?p3004247.

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Sisson, Laurel. "Experiential design /." Online version of thesis, 1993. http://hdl.handle.net/1850/11222.

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許健泉 and Kin-chuen Hui. "Solid modelling and its application in mould design: a sweep primitive approach." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1990. http://hub.hku.hk/bib/B31231822.

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Hui, Kin-chuen. "Solid modelling and its application in mould design : a sweep primitive approach /." [Hong Kong : University of Hong Kong], 1990. http://sunzi.lib.hku.hk/hkuto/record.jsp?B12747300.

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Parrill, Abby Louise 1970. "Applications of artificial intelligence in drug design." Diss., The University of Arizona, 1996. http://hdl.handle.net/10150/290612.

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Computer-aided drug design is a rapidly growing area of research. The design process can proceed from two angles: either the three-dimensional structure of the biological target is known, or it is unknown. Thus the area of computer-aided drug design can be separated into a number of problems. One problem is determining the structure of a biomolecule from experimental data, as is done in chapter 2 for colominic acid polylactone. These studies determined that there are two helical structures consistent with spectral data A second problem is designing a ligand complementary to the three-dimensional structure of the target. Chapters 3 and 4 describe studies leading to the design and evaluation of neuraminidase inhibitors. These studies indicate that several inhibitors studied are competitive inhibitors of the enzyme with better binding affinities than the natural ligand. The final,and potentially most difficult problem, is to infer features about the biological target from compounds known to bind to that target. Chapters 5 and 6 describe model studies and implementation of CLEW, a program to learn rules relating structural features to biological function. Results indicate that learning based on topological features is a useful first iteration in determining the pharmacophore, or three-dimensional arrangement of functionality required for biological activity.

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Dissertations / Theses on the topic 'Drug design computer graphics'

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