Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 69 for “"ligand design"”.
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Ligand Design for Dual Property Single Molecule Magnets
… preparation and coordination of a chiral mpmH ligand with selected 3d transition metal ions, working towards the discovery of chiral polynuclear clusters. In Project 1, the coordination chemistry of the TBC4 macrocycle together with Dy(III) and Tb(III) afforded two Ln6[TBC4]2 complexes that …
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Boron ligand design and reactivity in metal complexes.
… blocks for synthetic chemistry and materials design. This dissertation explores the reactivity of electrophilic boron species and their interplay with transition metals and carborane clusters, with an emphasis on uncovering fundamental bonding modes and divergent reaction pathways. The first …
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Ligand Design For The Separation Of Rare Earth Elements
… describes work on the development of novel ligands that form water- and oxygen-stable rare earth complexes, to facilitate the separation of rare earth mixtures into purified elements to enable recycling. Derivatization of a tripodal hydroxylamine ligand demonstrated that changing the steric …
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Ligand design for molecule-based magnetic and/or conducting materials
… preparation of a new family of tetracarboxamide ligands. Four new ligands I-III have been prepared and characterized and the coordination chemistry of these ligands is presented. This project was then extended to exploit 4,4’-bipyridine as a covalent linker between two N3O2 macrocyles. In this …
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Ligand design in nickel and cobalt complexes for homogeneous catalysis
… reactions. In early work in the Fout lab, the design and metalation strategies for a monoanionic, bidentate NHC-CAryl ligand framework ([H(BrCC)]Br) were developed. The metalation of this ligand precursor with nickel was achieved by both initial metalation with Ni(II) followed by reduction and …
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Synthesis of derivatizable semiconductor nanocrystals through rational ligand design, and applications thereof
… we describe the synthesis of a series of organic ligands that modify the surface in that manner. The first ligand exhibits a norbornene functional group and binds strongly to the surface of colloidal nanocrystallites during particle synthesis, eliminating the need for ligand exchange and enabling …
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The Challenge of Selectivity in Ethylene Oligomerization: Ligand Design and Metal Valence States
… a variety of nitrogen and phosphorus containing ligands. We started with a simple bi-dentate anionic amidophosphine (NP) ligand and assessed the role of the ligand’s negative charge and number of donor atoms in determining the type of catalytic behaviour in relation to the metal oxidation state. …
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Controlling the Properties of Polymer Metal-Organic Frameworks and Cages Through Polymer Ligand Design
Chapter 1: Synthetic and Design Considerations in Polymer Metal Organic Frameworks and Cages Strategies for developing polymer-tethered MOF/MOC hybrid materials are discussed. Emphasis is place on the impacts of synthetic strategy and polymer ligand design on the properties and applications of the …
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Bio-inspired iron complexes featuring secondary coordination sphere interactions: Ligand design strategies and dioxygen reactivity
… in a number ways including fine-tuning metal ligand interactions, supporting reactive intermediates, and controlling the movement of protons and electrons in the active site. Interested in modeling these interactions and promoting oxygen activation with bio-inspired iron complexes, our …
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Biomolecular ligand design : enhancing binding affinity and specificity utilizing electrostatic charge optimization and packing techniques
Theory and methods to design ligands with enhanced binding affinity and specificity for use as biological therapeutics were developed. These methods involve electrostatic charge optimization techniques and packing considerations. First, a detailed investigation of a transition state analog (TSA) …
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Ligand design principles for perfecting stereoretention in Suzuki-Miyaura cross-coupling of unactivated CSP3 boronic acids
… studying the effect of the phosphine ligand on the outcome of a model Csp3 cross-coupling reaction, we have elucidated ligand steric and electronic design principles for maximizing stereoretention. These ligand design principles are applicable across different reaction conditions and a …
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Computational ligand design and analysis in protein complexes using inverse methods, combinatorial search, and accurate solvation modeling
… several computational techniques to aid in the design and analysis of small molecules and peptides that bind to protein targets. First, an inverse small-molecule design algorithm is presented that can explore the space of ligands compatible with binding to a target protein using fast …
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Advances in non-heme diiron modeling chemistry : developing functional protein mimics through ligand design and understanding dioxygen activation
… 2 A series of phenoxylpyridyl and phenoxylimine ligands, H2LR,R' (compounds derived from bis(phenoxylpyridyl)diethynylbenzene, where R = H, Me, or t-Bu, and R' = H, or Ph) and H2BIPSMe,Ph (bis((phenylphenoxyl)iminephenyl)sulfone) were synthesized as platforms for non-heme diiron(II) protein (III) …
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Bio-inspired iron and cobalt complexes featuring a secondary coordination sphere: ligand design, complexation, and modeling of enzymatic processes
… and characterization of tetrapodal metal-ligand complexes containing non-covalent interactions that model biologically relevant intermediates and reactivity towards small molecules. Early work focused on the synthesis of a new tetrapodal ligand platform, Py2Py(piCy)2, which was …
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Automated Ligand Design in Simulated Molecular Docking - Optimising ligand binding affinity through the application of deep Q-learning to docking simulations
… learning algorithms that can automatically design novel ligands for biological targets. Recent work has demonstrated the viability of deep reinforcement learning, generative adversarial networks and auto-encoders. Here, we extend state-of-the-art deep reinforcement learning molecular …
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Ensemble methods in computational protein and ligand design : applications to the Fc[gamma] immunoglobulin, HIV-1 protease, and ketol-acid reductoisomerase systems
… of ensemble, free energy models in the study and design of molecular, biochemical systems. We use physics based computational models to analyze the molecular basis of binding affinity in the context of protein-protein and protein-ligand binding as well as reaction rate enhancement in enzyme …
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Computer-Aided Design of Ligands at Multiple Protein Targets for Multifactorial Diseases
… drug discovery predominately focuses on the design of ligands with high selectivity towards a specific biological target. A significant limitation in the case of multi-factorial diseases (e.g. neurodegenerative disorders) is that effective therapy may require multi-target drugs addressing the …
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Steric aspects of the interaction of metal species with nucleic acid constituents
… systems has been carried out by way of judicious ligand design.
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Experimental And Theoretical Analysis Of The Electronic Behavior In Five-Coordinate Iron(iii) And Six-Coordinate Cobalt(iii) Complexes With Electroactive Phenol-Rich Ligands
… Iron(III) complexes containing pentadentate N2O5 ligands were synthesized and characterized, namely, (1) [FeIII(L1)] and (2) [FeIII(L2)]. Structural differences in ligand design,N,N,N'-tris(3,5-di-tert-butyl-2-hydroxybenzyl)benzene-1,2-diamine for (1) and …
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Novel Core Scaffolds for the Development of Subtype Selective Estrogen Receptor Ligands
… and acyclic, in our search for subtype selective ligands. During our studies we discovered ligands containing new pharmacological profiles for estrogens. The pyrazolo[1,5-a]pyrimidine ligands provided us with two new pharmacological classes of ligands: (1) ERbeta potency selective antagonists and …
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