Sökning: "host-guest interaction"

Hittade 5 avhandlingar innehållade orden host-guest interaction.

1. 1. Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations

   Författare :Zoltan Takacs; Jozef Kowalewski; Mikael Akke; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Host–guest complexes; inclusion phenomenon; cryptophanes; NMR; kinetics; activation energy; dipolar interaction; exchange; quantum chemical optimization; calculated chemical shifts; NOESY; cavity size; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. LÄS MER

3. 2. Structure and spectroscopy of bio- and nano-materials from first-principles simulations

   Författare :Weijie Hua; Yi LUO; Mauro Stener; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; soft x-ray spectroscopy; bio- and nano-materials; first-principles simulation; host-guest interaction; generalized energy-based fragmentation; Quantum chemistry; Kvantkemi; Spectroscopy; Spektroskopi; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

   Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER

4. 3. NMR Diffusion Studies of Association in Surfactant Systems Inclusion Complexes, Micellar Solutions and Microemulsions

   Författare :Markus Nilsson; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; host-guest complexation; gemini surfactant; cyclodextrin; bolaform surfactant; self-diffusion NMR; pluronic; bicontinuous microemulsion; polydispersity; boosting effect;

   Sammanfattning : The aim of this thesis has been to investigate self-diffusion behavior of host-guest complex, microemulsion and polymer solution. Pulsed Field Gradient NMR (PFG-NMR) was shown to provide detailed molecular information in all system studied. LÄS MER

5. 4. On the estimation of ligand binding affinities

   Författare :Samuel Genheden; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

   Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER

7. 5. Synthesis and Applications of Dynamic Multivalent Nanostructures

   Författare :Kitjanit Neranon; Olof Ramström; Aldrik Velders; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; multivalent nanostructures; self-assembly; metal-ligand exchange; dynamic covalent chemistry; bipyridine derivatives; dendrimers; liposomes; drug delivery; antimicrobial materials; fluorescent probe; plasmonic chemistry; gold surface functionalization; Kemi; Chemistry;

   Sammanfattning : This thesis focuses on the design, synthesis and development of dynamic multivalent nanostructures such as supramolecular dendrimers, liposomes and gold-functionalized nanostructures. These structures can be used for drug delivery and molecular sensing applications. LÄS MER