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Dissertations / Theses on the topic 'Ligand design'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Kontopidis, George A. "Immunophilin ligand design." Thesis, University of Edinburgh, 2000. http://hdl.handle.net/1842/22386.

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The general aim of the project is predict and select small molecule ligands which may bind to 3D protein templates. Proteins from the Immunophilin family were used. The putative ligands were selected by two different methods, by structure similarity and using the docking program LIDAEUS, which was developed in house by Dr. P. Taylor. Twenty nine small molecules were selected from a small molecule database and were tested with a fluorescence assay, a PPIase assay and x-ray crystallography for binding activity. Six new ligands have been discovered which bind to Cyp-A. In this work the IC<sub>50<

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2

Hallman, Kristina. "Asymmetric Catalysis : Ligand Design and Conformational Studies." Doctoral thesis, KTH, Chemistry, 2001. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3275.

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<p>This thesis deals with the design of ligands for efficientasymmetric catalysis and studies of the conformation of theligands in the catalytically active complexes. All ligandsdeveloped contain chiral oxazoline heterocycles.</p><p>The conformations of hydroxy- and methoxy-substitutedpyridinooxazolines and bis(oxazolines) during Pd-catalysedallylic alkylations were investigated using crystallography,2D-NMR techniques and DFT calculations. A stabilising OH-Pdinteraction was discovered which might explain the differencein reactivity between the hydroxy- and methoxy-containingligands. The confor

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3

Evans, P. L. "Ligand design for homogenous catalysis." Thesis, University of Oxford, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.376909.

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4

Green, Jason. "Ligand design for copper(I) catalysis." Thesis, University of Hull, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.318380.

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5

Frost, Jamie Michael. "Ligand design strategies for molecular nanomagnets." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/17990.

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This thesis describes the synthesis and magnetic characterisation of a series of polynuclear 3d and 3d/4f complexes built using phenolic oxime type ligands. Chapter two describes the reaction of salicylaldoxime and its derivatised analogues (R-saoH2) with the alkoxide containing co-ligands triethanolamine (TeaH3) and 2-(hydroxymethyl)pyridine (Hhmp), in the presence of Mn(II)/Ln(III) salts. This results in the formation of a family of sixteen [MnIII4LnIII2] clusters, which are structurally related to a previously studied [MnIII6] family of Single-Molecule Magnets (SMMs). The magnetic propertie

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6

Bremberg, Ulf. "Asymmetric catalysis : ligand design and microwave acceleration." Doctoral thesis, KTH, Chemistry, 2000. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2962.

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<p>This thesis deals partly with the design and synthesis ofligands for use in asymmetric catalysis, and partly with theapplication of microwave heating on metal-based asymmetriccatalytic reactions.</p><p>Enantiomerically pure pyridyl alcohols and bipyridylalcohols were synthesized from the chiral pool for future usein asymmetric catalysis. Lithiated pyridines were reacted withseveral chiral electrophiles, yielding diastereomeric mixturesthat could be separated without the use of resolutiontechniques.</p><p>New pyridino- and quinolinooxazolines were synthesized andtested in palladium-catalyzed

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7

Jabri, Amir. "Mechanism and ligand design in ruthenium catalysis." Thesis, University of Ottawa (Canada), 2005. http://hdl.handle.net/10393/27208.

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The known ruthenium pincer complex RuCl(eta3-dcpx)(PPh 3) (7) (PCP = eta3-2,6-(PCy2CH 2)2C6H3) was transformed into several different hydride products under standard transfer hydrogenation conditions. In situ 31P NMR analysis during thermolysis of 7 in basic isopropanol permitted identification of RuH(eta3-dcpx)(PPh 3)(N2) (8a/b), RuH(eta3-dcpx)(PPh 3) (10), and RuH(eta3-dcpx)(PPh3 )(H2) (9a/b). A spectroscopically unobservable species, Ru(H)2[eta2-PC(H)P] (12), is proposed as the active species in transfer hydrogenation catalysis. The novel precatalyst, RuCl(eta3-dcpx)(py)2 ( 14), which may p

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8

Rio, Echevarria Iria M. "Applications of surface ligand design to flotation." Thesis, University of Edinburgh, 2007. http://hdl.handle.net/1842/3457.

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This thesis involves the design, synthesis and testing of organic hydrophobic ligands. They would act as co-collectors in froth flotation processes to enhance the recovery of sulfidic minerals which have undergone some oxidation on processing and are not efficiently collected by the commercial reagents used in froth flotation. Strong and selective binding to iron(III) oxide/hydroxide surfaces, e.g. goethite, over unwanted silicaceous material was considered essential criteria for such new cocollectors. A general overview of froth flotation processes is given in Chapter 1 as well as a descripti

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9

Boas, F. Edward. "Physics-based design of protein-ligand binding /." May be available electronically:, 2008. http://proquest.umi.com/login?COPT=REJTPTU1MTUmSU5UPTAmVkVSPTI=&clientId=12498.

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10

Speidel, Joshua A. "Computational approaches to structure based ligand design : an illustration for P/CAF bromodomain ligands /." Access full-text from WCMC, 2007. http://proquest.umi.com/pqdweb?did=1453183061&sid=21&Fmt=2&clientId=8424&RQT=309&VName=PQD.

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11

Fuente, Molina Verònica de la. "Ligand design for palladium and iridium selective catalysts." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/34766.

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This doctoral thesis focuses on the synthesis of new ligands and their application in two types of catalytic process: a) palladium catalysed carbonylation reactions and b) asymmetric reactions (hydrogenation of challenge substrates and C-C bond formation). In the first part of the thesis, the synthesis of a family of new diphosphine ligands and their application in Pd-catalysed carbonylation processes is described. These ligands were first used in the Pd-catalysed methoxycarbonylation of ethane, achieving high activity and selectivity. A mechanistic study on these catalytic systems reveale

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12

Anderson, Violet R. "Ligand design for two proteins of therapeutic relevance." Thesis, University of Edinburgh, 2001. http://hdl.handle.net/1842/13451.

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Elastase is irreversibly inhibited by compounds incorporating a β-lactam ring and this thesis describes structural studies on three classes of β-lactam inhibitor. The mechanism of inhibition begins with nucleophilic attack by the catalytic serine on the carbonyl which is at position 2 of all the β-lactams. In all cases this results in the opening of the ring between position one and two and the departure of the position four substituents. X-ray crystal structures and mass spectra obtained of elastase in complex with each of the ligands described the bound products of each reaction. β-lactams h

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13

Davies, Thomas Glanmor. "Protein-ligand interactions for the OppA system." Thesis, University of York, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.311012.

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14

Fernández, Pérez Héctor. "Towards highly efficent ligands for asymmetric hydrogenations: a covalent modular approach and investigations into bio-inspired supramolecular strategies." Doctoral thesis, Universitat Rovira i Virgili, 2009. http://hdl.handle.net/10803/9041.

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La preparación de nuevos ligandos quirales P-OP (fosfina-fosfinitos y fosfina-fosfitos), fácilmente preparados con una estrategia sintética en dos etapas desde una aproximación covalente, es descrita en la presente Tesis Doctoral. El mejor catalizador de la serie ha demostrado tener propiedades catalíticas excelentes en la hidrogenación asimétrica catalizada por rodio de una amplia variedad de olefinas funcionalizadas. El resultado excelente y el diseño modular de los ligandos sintetizados hacen éstos muy atractivos para futuras aplicaciones.<br/>La presente Tesis Doctoral describe también la

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15

Pchalek, Karin Chemistry Faculty of Science UNSW. "Design and synthesis of new ligands and heterocycles from activated indoles." Awarded by:University of New South Wales. School of Chemistry, 2004. http://handle.unsw.edu.au/1959.4/20584.

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For the purpose of incorporating indoles into organometallic complexes for catalysis, as well as in the generation of new heterocyclic systems, various reactions have been carried out at C2, C6 and C7 of the indole system. In order to achieve this, 3-substituted 4,6-dimethoxyindoles and 6-hydroxy- 4-methoxyindoles were necessary as starting materials. Consequently, a lithium-bromide-templated one-pot procedure for the synthesis of some 3-substituted 4,6-dimethoxyindoles and a selective demethylation procedure for 3-substituted 6-hydroxy-4-methoxyindoles were developed. Various kinds of novel

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16

Martínez, Ferraté Oriol. "Synthesis of dinuclear complexes. From ligand design to catalysis." Doctoral thesis, Universitat Rovira i Virgili, 2013. http://hdl.handle.net/10803/126531.

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La indústria química empra la catàlisi homogènia com eina en la síntesi de diversos productes, des de plàstics fins a medicaments. Normalment els catalitzadors homogenis són complexos mononuclears amb lligands difosfines que generalment presenten una coordinació cis. Aquesta tesi esta enfocada en el desenvolupament i aplicació en catàlisi de nous lligands nitrogenats que preferiblement formen complexos de coordinació trans o dinuclears. El complexos de coordinació amb lligands bidentats s’aplicaren en diverses reaccions catalítiques com l’hidrogenació asimètrica d’alquens; l’ hidrosililació

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17

Wambach, Truman C. "Cooperative ligand design for late transition metal coordination compounds." Thesis, University of British Columbia, 2015. http://hdl.handle.net/2429/52014.

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This thesis describes several cyclopentyl linked enamide phosphine ligands. Reactivity and mechanistic studies using coordination compounds featuring these ligands enable exploration of ligand cooperativity. Despite complex behavior in solution due to tautomerization, coordination of (NPN)DMP/DIPPH₂ to Rh generates RhCl{(NPN)DMP/DIPPH₂}(COE). Synthesis of RhCl{(NPN)DMP/DIPPH₂}(CO) and RhHCl₂{(NPN)DMP/DIPPH₂} is possible. NMR spectroscopy and in certain cases X-ray analysis establishes the diimine tautomer of the ligand coordinates to Rh in each case. Enamide phosphine complexes, Ir{(NP)DI

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18

Cronin, Leroy. "Ligand design : new small molecule models for Carbonic Anhydrase." Thesis, University of York, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.288064.

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19

Urwin, Stephanie Jane. "Rational ligand design to support reactive main-group compounds." Thesis, University of Edinburgh, 2018. http://hdl.handle.net/1842/31276.

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The chemistry of the tetrameric low-valent aluminium compoud (Cp*Al)4 (Cp* = 1,2,3,4,5- pentamethylcyclopentadienyl) is relatively undeveloped compared to its monomeric cousin dippNacNacAl (dippNacNac = 2,6-diisopropylphenyl-β-diketiminate). Given that the former can be formed by the reductive elimination of Cp*H from Cp*2AlH, a process common to transition metals yet rare with light main-group elements, using the Cp* ligand could unlock an abundance of unexpected reactivity for aluminium. An overview of the literature regarding the synthesis and reactivity of low oxidation state aluminium com

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20

Hevener, Kirk Edward. "Structure- and ligand-based design of novel antimicrobial agents." View the abstract Download the full-text PDF version, 2008. http://etd.utmem.edu/ABSTRACTS/2008-052-Hevener-index.htm.

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Thesis (Ph.D.)--University of Tennessee Health Science Center, 2008.<br>Title from title page screen (viewed on February 2, 2009). Research advisor: Richard E. Lee, Ph.D. Document formatted into pages (xviii, 238 p. : ill.). Vita. Abstract. Includes bibliographical references (p. 167-186).

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21

Gaida, Annette. "Targeting epidermal growth factor receptor by ligand inspired design." [S.l. : s.n.], 2008. http://nbn-resolving.de/urn:nbn:de:bsz:25-opus-55201.

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22

Datta, Deepshikha Goddard William A. "Protein-ligand interactions : docking, design and protein conformational change /." Diss., Pasadena, Calif. : California Institute of Technology, 2003. http://resolver.caltech.edu/CaltechETD:etd-03242003-111426.

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23

Jaiyong, Panichakorn. "Computational modelling of ligand shape and interactions for medicines design." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-ligand-shape-and-interactions-for-medicines-design(28d49921-447f-4ea1-aaf2-aa764f45b2f2).html.

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Computational methods have been extensively developed at various levels of approximation in recent years to model biomolecular interactions and for rational drug design. This research work aims to explore the feasibility of using quantum mechanical (QM) methods within the two broad categories of in silico ligand-based and structure-based drug design. First, density functional theory at the M06L level of theory was employed to examine structure-activity relationships of boron-based heterocyclic compounds, anti-inflammatory inhibitors targetting the interleukin-1β (IL-1β) cytokine. Our findings

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24

Wang, Yutian. "Chirality in supramolecular design and assembly of silver coordination polymers." Aachen Shaker, 2009. http://d-nb.info/999596292/04.

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25

TheÌbault, FreÌdeÌric. "Influence of ligand design on co-ordination metal organic polymers." Thesis, University of Nottingham, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.437083.

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26

Saffarzadeh, Matin Shohreh. "Ligand design for metal catalysed reactions in supercritical carbon dioxide." Thesis, University of York, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.432242.

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27

Zhang, Yanyan. "Investigation of SH2 Domains: Ligand Binding, Structure and Inhibitor Design." The Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=osu1259766230.

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28

Kekenes-Huskey, Peter Michael Heath James R. Goddard William A. "A Monte Carlo-based torsion construction algorithm for ligand design /." Diss., Pasadena, Calif. : California Institute of Technology, 2009. http://resolver.caltech.edu/CaltechETD:etd-05282009-131419.

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29

Boudier, Adrien. "Design, synthesis and characterization of new ligands and activators for the oligomerization of ethylene by iron complexes." Phd thesis, Université de Strasbourg, 2012. http://tel.archives-ouvertes.fr/tel-00868786.

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This thesis describes the development of new catalytic systems based upon iron complexes and their reactivity toward ethylene. First, we focused our interest on the synthesis of iron(III) precursors chelated by monoanionic ligand. Those complexes were obtained either by reaction of the monoanionic ligand with FeCl3 or through oxidation of the iron(II) complex. The second reaction led to binuclear complexes. Then, another aim of the thesis was to design new well-defined cocatalysts for the activation of iron complexes. The study of the reaction between an alcohol and the trimethylaluminum allow

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30

Stengel, Ilona [Verfasser]. "Transition metal complexes and ligand design for organic optoelectronics / Ilona Stengel." Ulm : Universität Ulm. Fakultät für Naturwissenschaften, 2012. http://d-nb.info/1020449322/34.

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31

Doudou, Slimane. "Computational modelling of protein-ligand binding : steps towards better drug design." Thesis, University of Manchester, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.498949.

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32

Elmagbari, Fatin M. Ali. "Synthesis and design of ligand copper complexes as anti-inflammatory drugs." Doctoral thesis, University of Cape Town, 2015. http://hdl.handle.net/11427/15767.

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Rheumatoid arthritis is a debilitating disease for which there is no cure. Copper has been used for centuries to alleviate the inflammation associated with the disease. The aim of this research was to design and test new ligands which are able to promote the percutaneous absorption of copper and/or mobilize endogenous copper reserves. Formation constants of H+, Cu(II), Ni(II) and Zn(II) with five low molecular ligands 2-((2-aminoethyl)amino)-N-(pyridin-2- ylmethyl)acetamide) [H(555)NH2], 2-((2-dimethyl-amino)ethyl)amino)-N-(pyridin-2-ylmethyl) acetamide [H(555)NMe2], N-(2-aminoethyl)-N'-(pyrid

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33

Squarcina, Andrea. "Ligand and structure design of bio-inspired multi-electron redox catalysts." Doctoral thesis, Università degli studi di Padova, 2017. http://hdl.handle.net/11577/3422783.

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The water-to-oxygen redox couple, H2O/O2, powers our aerobic life through the fundamental processes of natural photosynthesis and cellular respiration. Despite its vital role, any failure of this four-electron mechanism turns out to release O2-derived toxic radicals, inducing a severe oxidative damages of any synthetic and biological materials exposed to the aerobic risk. The aerobic formation of ROS is due to oxygen reduction in-vivo, generating the superoxide anion (O2•–), hydrogen peroxide (H2O2), and the hydroxyl radical (HO•). ROS give rise to fast, barrier-less, short-range and non-selec

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34

Kaindl, Jonas [Verfasser], Peter [Akademischer Betreuer] Gmeiner, Timothy [Akademischer Betreuer] Clark, and Peter [Gutachter] Gmeiner. "Computational Studies of GPCR-Ligand Interactions: Molecular Dynamics and Ligand Design / Jonas Kaindl ; Gutachter: Peter Gmeiner ; Peter Gmeiner, Timothy Clark." Erlangen : Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 2020. http://d-nb.info/1218785802/34.

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35

Hermansson, Anders. "Calculating Ligand-Protein Binding Energies from Molecular Dynamics Simulations." Thesis, KTH, Skolan för kemivetenskap (CHE), 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-170722.

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Indications that existing parameter sets of extended Linear Interaction Energy (LIE) models are transferable between lipases from Rhizomucor Miehei and Thermomyces Lanigunosus in complex with a small set of vinyl esters are demonstrated. By calculat- ing energy terms that represents the cost of forming cavities filled by the ligand and the complex we can add them to a LIE model with en established parameter set. The levels of precision attained will be comparable to those of an optimal fit. It is also demonstrated that the Molecular Mechanics/Poisson Boltzmann Surface Area (MM/PBSA) and Molecu

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36

Mazzolari, A. "IN SILICO APPROACHES IN DRUG DESIGN AND DEVELOPMENT: APPLICATIONS TO RATIONAL LIGAND DESIGN AND METABOLISM PREDICTION." Doctoral thesis, Università degli Studi di Milano, 2015. http://hdl.handle.net/2434/347523.

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In the last decades, the applications of computational methods in medicinal chemistry have experienced significant changes which have incredibly expanded their approaches, and more importantly their objectives. The overall aim of the present research project is to explore the different fields of the modelling studies by using well-known computational methods as well as different and innovative techniques. Indeed, computational methods traditionally consisted in ligand-based and the structure-based approaches substantially aimed at optimizing the ligand structure in terms of affinity, potenc

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37

Colin, Aristide. "Design and magnetic behavior of redox-switchable polynuclear complexes." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF093.

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Parmi la vaste classe des complexes de coordination moléculaire, certains composés présentent des propriétés magnétiques, pour un environnement de coordination approprié. Par exemple, ces propriétés incluent le comportement de molécule aimant, lorsque qu'il y a une barrière d'énergie à l'inversion de l'aimantation, ou des propriétés de bit quantique lorsque la dégénérescence de l'état fondamental est complètement levée. Combiner ces propriétés magnétiques avec d'autres, comme la luminescence ou la commutabilité magnétique dans des matériaux multifonctionnels est particulièrement intéressant. E

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38

Ko, Chi-chiu, and 高志釗. "Design, synthesis and studies of novel classes of photochromic spirooxazine and diarylethene ligands and their metal-to-ligand chargetransfer complexes." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2003. http://hub.hku.hk/bib/B43895311.

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39

Royal, Drew Sebastian. "Using ligand design to probe the redox chemistry of the actinyl ions." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/using-ligand-design-to-probe-the-redox-chemistry-of-the-actinyl-ions(f5b22cc7-2107-4d8f-8617-92ae35810777).html.

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The synthesis and characterisation of a series of {AnO₂}ⁿ⁺ complexes containing multidentate ligand environments is reported. Three novel {UO₂}²⁺ complexes (1-3) containing N₃O₂ linear pentadentate ligands have been prepared and crystallographically characterised. NMR spectroscopy has been able to show that 1-3 are stable with respect to ligand exchange, in a range of solvents. The strength of the O=U=O unit has been probed by vibrational spectroscopy and 1-3 exhibit some of the weakest O=U=O ν₁ stretching modes reported (802-805 cm⁻¹). The cyclic voltammetry (CV) of 1-3 in various solvents (0

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Andersson, David. "Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-35736.

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To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. Despite the acceleration in computer power experienced in the last decades many problems persist in modelling these complicated interactions. The main objective of this thesis was t

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41

Sun, Qi. "GPR120 Receptor-Ligand Interaction: Design and Pharmacological Characterization of Novel GPR120 Agonist." 京都大学 (Kyoto University), 2010. http://hdl.handle.net/2433/126757.

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42

ValkoÌ, AnikoÌ TuÌˆnde. "Development of novel algorithms for structure growing in de novo ligand design." Thesis, University of Leeds, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.445861.

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43

Cordero, Hernández José Manuel. "Synthesis of derivatizable semiconductor nanocrystals through rational ligand design, and applications thereof." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/107554.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2016.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 135-145).<br>Over the last decade, the synthesis methods of colloidal nanocrystals have advanced at an astonishing rate, producing particles that are chemically stable, monodisperse, and, in the case of semiconductor quantum dots (QDs), immensely bright. Inorganic nanocrystals linked to functional organic or biological molecules have recently emerged as a new class of nanomaterials for generating highly efficient devices, a

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44

Nilapwar, S. "Characterization and exploitation of protein ligand interactions for structure based drug design." Thesis, University College London (University of London), 2009. http://discovery.ucl.ac.uk/19034/.

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Most characterised protein-small molecule interactions that display a change in heat capacity (\bigtriangleupCp) occur with a negative \bigtriangleupCp value. This is often attributed to solvent reorganisation from reduction in solvent accessible apolar surface area accompanying complex formation. Positive \bigtriangleupCp values have not been widely reported and could typically be attributed to an increased solvent accessible apolar surface area, desolvation of polar surface area or structural transitions in the biomolecular complex. Heat shock protein-90 (Hsp90) is one of the abundant and im

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45

Toschi, Francesca. "The computational investigation of protein/ligand complexes : implications for rational drug design." Thesis, University of Southampton, 2004. https://eprints.soton.ac.uk/378844/.

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46

Schulz, Michèle Nadine. "Fragment based ligand discovery : library design and screening by thermal shift analysis." Thesis, University of York, 2012. http://etheses.whiterose.ac.uk/3133/.

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The central idea in Fragment Based Ligand Discovery (FBLD) is to identify small, low molecular weight compounds (MW < 250) that bind to a particular protein active site. Hits can be used to efficiently design larger compounds with the desired affinity and selectivity. Three approaches to FBLD are described in this thesis. The first topic is the development and assessment of different chemoinformatics procedures to select those fragments that maximally represent the chemical features of a larger compound library. Such a fragment library could be of great value in the so-called “SAR by Catalogue

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47

Berrera, Marco. "Molecular Simulation Approaches to Proteins Structure and Dynamics and to Ligand Design." Doctoral thesis, SISSA, 2006. http://hdl.handle.net/20.500.11767/4025.

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Molecular simulations approaches are powerful tools for structural biology and drug discovery. They provide additional and complementary information on structure, dynamics and energetics of biomolecules whose structures have been determined experimentally [1,2,3,4,5,6,7]. In particular, Molecular Dynamics (MD) simulations [8], along with elastic network analysis [9], offer insights into molecular fluctuations, conformational changes and allosteric mechanisms. In addition, molecular simulation can be used to design novel and potent ligands to a specific target (either a protein or DNA) as well

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48

Castañeda-Perea, Luis Raúl. "Imidoyl Amidine Ligands: A Versatile Framework to Build Homo and Heterometallic Complexes." Thesis, Université d'Ottawa / University of Ottawa, 2020. http://hdl.handle.net/10393/40712.

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Ligand design in general enables the formation of coordination compounds with multiple functionalities within a single framework. To date, two of the most widely studied ligands are 2,2′:6′,2′′-terpyridine (terpy) and acetylacetone (acac), whose tridentate and bidentate coordination pockets, respectively, enables the formation of metallic complexes with various geometries. The Brusso group had been incorporating imidoyl amidine (ImAm) ligands to build different materials such as organic radicals and fluorescent materials. In particular, the ligands N-2-pyridylimidoyl-2-pyridylamidine (Py2ImAm)

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Opuu, Vaitea. "Computational design of proteins and enzymes." Thesis, Institut polytechnique de Paris, 2020. http://www.theses.fr/2020IPPAX081.

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Nous proposons un ensemble de méthodes pour la conception de systèmes moléculaires. Notre stratégie consiste à utiliser comme modèle des machines naturellement optimisées, les protéines. Les protéines peuvent être des briques structurales, des transporteurs d'informations ou des catalyseurs chimiques. Nous utilisons ici des approches computationnelles, complémentaires aux voies expérimentales, pour concevoir de tels systèmes.Nous avons d'abord entièrement redessiné un domaine PDZ impliqué dans des voies métaboliques. Nous utilisons une approche physics-based basée sur la mécanique moléculaire,

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Ko, Chi-chiu. "Design, synthesis and studies of novel classes of photochromic spirooxazine and diarylethene ligands and their metal-to-ligand charge transfer complexes." Click to view the E-thesis via HKUTO, 2003. http://sunzi.lib.hku.hk/hkuto/record/B43895311.

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