Spelling suggestions: "subject:"baluster model"" "subject:"4cluster model""
21 |
COMPUTATIONAL APPROACHES TO PROTONATION AND DEPROTONATION REACTIONS FOR BIOLOGICAL MACROMOLECULES AND SUPRAMOLECULAR COMPLEXESmohammed, ahmed 10 1900 (has links)
<p>Understanding and predicting chemical phenomena is the main goal of computational chemistry. In this thesis I present my work on applying computational approaches to study chemical processes in biological and supramolecular systems.</p> <p>pH-responsive molecular tweezers have been proposed as an approach for targeting drug-delivery to tumors, which tend to have a lower pH than normal cells. In chapter 2 I present a computational study I performed on a pH-responsive molecular tweezer using <em>ab initio</em> quantum chemistry in the gas phase and molecular dynamics simulations in solution. The binding free energy in solution was calculated using Steered Molecular Dynamics. We observe, in atomistic detail, the pH-induced conformational switch of the tweezer and the resulting release of the drug molecule. Even when the tweezer opens, the drug molecule remains near a hydrophobic arm of the molecular tweezer. Drug release cannot occur, it seems, unless the tweezer is a hydrophobic environment with low pH.</p> <p>The protonation state of amino acid residues in proteins depends on their respective pK<sub>a</sub> values. Computational methods are particularly important for estimating the pK<sub>a</sub> values of buried and active site residues, where experimental data is scarce. In chapter 3 I used the cluster model approach to predict the pK<sub>a</sub> of some challenging protein residues and for which methods based on the numerical solution of the Poisson-Boltzmann equation and empirical approaches fail. The ionizable residue and its close environment were treated quantum mechanically, while the rest of the protein was replaced by a uniform dielectric continuum. The approach was found to overestimate the electrostatic interaction leading to predicting lower pK<sub>a</sub> values.</p> / Master of Science (MSc)
|
22 |
Breakup reactions populating cluster states in 28Si and 24MgShawcross, Mark January 1999 (has links)
The 12C+16O breakup of 28Si and the 12C+12C breakup of 24Mg have been studied following the interaction of a 170 MeV 24Mg beam with 7Li, 9Be,12C and 16O target nuclei. The measurements were performed at the Australian National University in Canberra, using the technique of Resonant Particle Spectroscopy. The breakup fragments from the decay of the resonant nuclei were detected in two Gas-Si-CsI telescopes positioned on opposite sides of the beam axis. The data suggest that the same states in 28Si are populated via the 7Li(24Mg, 12C 16O)3H, 9Be(24Mg,12C 16O)5He and 12c(24Mg,12C 16O)8Be reactions. This implies that the cluster decaying states are populated by direct a-transfer. Breakup has been observed from states in 28Si at excitation energies (spins) of (26.15), 28.17 (13-, 29.51, 29.95, 30.45, 30.76, (31.3), 31.65, 31.90, 32.51, 33.14, 33.41, 33.77, 34.45 (12+,14+) and 35.13 MeV. A consistent theoretical interpretation of the 28Si molecular structures has been given, taking into account the predictions of Nilsson-Strutinsky, a-cluster model and two centre shell model calculations. The present results for the 12C(24Mg,12C 12C)12C reaction agree with previous measurements. In addition, new spin assignments have been proposed for several of the breakup states in 24Mg. States have been observed at excitation energies (spins) of 20.54 (2+), 21.07 (4+), 21.88 (4+), 22.33 (4+), 22.90 (6+), 23.80 (6+,(8+)), 24.56 (8+), 25.14 (6+), 25.72, 26.41 (8+) and 27.12 MeV. Evidence for the population of many of these states via the 16O(24Mg,12C 12C)16O reaction has also been observed. However, the data gave no evidence for either the 7Li(24Mg,12C 12C)7Li or 9Be(24Mg,12C 12C)9Be reactions. The presently available information did not allow an unambiguous determination of the reaction mechanism responsible for the population of the 24Mg breakup states. The performance of the Gas-Si-Csl telescopes has been investigated. For multiplicity 2 events in the silicon strip detectors, a crosstalk has been observed between the two active strips. The energy calibration of the silicon strip detectors for penetrating particles has also been found to differ to that for stopped particles. Empirical corrections for both of these effects have been deduced allowing the simultaneous detection and identification of heavy and light ions within a single telescope. These techniques have been extended to the detection of 8Be → alpha+alpha events over a wide range of alpha-particle energies.
|
23 |
Topics on the Phase Transition of the Lattice Models of Statistical Physics / Quelques sujets choisis sur les transitions de phase de modèles sur réseau en physique statistiqueRaoufi, Aran 13 December 2017 (has links)
Le thème de cette thèse est l’utilisation de méthodes probabilistes (plus spécifiquement de technique venant de la théorie de la percolation) pour mener une analyse non-perturbative de plusieurs modèles de physique statistique. La thèse est centrée sur les systèmes de spins et les modèles de percolation. Cette famille de modèle comprend le modèle d’Ising, le modèle de Potts, la percolation de Bernoulli, la percolation de Fortuin-Kasteleyn et les modèles de percolation continue. L’objectif principal de la thèse est de démontrer la décroissance exponentielle des corrélations au-dessus de la température critique et d’étudier les états de Gibbs des modèles en dessus. / The underlying theme of this thesis is using probabilistic methods and especially techniques of percolation theory to carry on a non-perturbative analysis of several models of statistical physics. The focus of this thesis is set on spin systems and percolation models including the Ising model, the Potts model, the Bernoulli percolation, the random-cluster model, and the continuum percolation models. The main objective of the thesis is to demonstrate exponential decay of correlations above the critical temperature and study the Gibbs states of the mentioned models.
|
24 |
Estrutura de Cluster-alfa em Núcleos da Região do Molibdênio / Alpha-cluster structure in nuclei of the Molybdenum regionSouza, Marco Antonio de 30 November 2010 (has links)
O modelo de cluster-alfa é aplicado aos núcleos de massa intermediária 90Sr, 92Zr, 94Mo, 96Ru e 98Pd com a Abordagem de Potencial Local. As bandas do estado fundamental dos respectivos sistemas alfa + caroço são calculadas com um único parâmetro variável, fornecendo uma boa descrição geral dos níveis experimentais. Mostra-se que o potencial alfa + caroço é fracamente dependente do momento angular L, e que tal dependência pode ser descrita de forma simples e padronizada para os cinco núcleos. O comportamento do parâmetro radial R do potencial alfa + caroço é discutido em relação ao raio do núcleo total e a soma dos raios do cluster-alfa e do caroço. As taxas de transição B(E2) reproduzem corretamente as ordens de grandeza de quase todos os dados experimentais sem o uso de cargas efetivas. A análise das separações intercluster rms e das larguras-alfa reduzidas nas bandas do estado fundamental sugere que há uma redução da intensidade de aglomeração-alfa com o aumento do spin. Uma análise complementar das bandas de estado fundamental dos núcleos 20Ne, 44Ti e 212Po aponta uma diminuição da intensidade de aglomeração-alfa com o aumento da massa nuclear, e mostra uma condição mais fraca de aglomeração-alfa para os núcleos da região do Mo em comparação com os núcleos leves. Bandas de paridade negativa são calculadas para os núcleos 92Zr, 94Mo, 96Ru e 98Pd e informações não relatadas anteriormente são comparadas a níveis experimentais disponíveis. A avaliação geral dos resultados indica que os núcleos com A par e N=52 na região do Mo possuem estruturas alfa + caroço com características semelhantes. / The alpha-cluster model is applied to the intermediate mass nuclei 90Sr, 92Zr, 94Mo, 96Ru and 98Pd with the Local Potential Approach. The ground state bands of the respective alpha + core systems are calculated with only one variable parameter, giving a good general description of the experimental data. It is shown that the alpha + core potential is weakly dependent on the angular momentum L and such dependence may be described in a simple and standardized form for the five nuclei. The behavior of the radial parameter R of the alpha + core potential is discussed in relation to the radius of the total nucleus and the sum of the radii of the alpha-cluster and the core. The calculated B(E2) transition rates reproduce correctly the orders of magnitude of almost all experimental data without the use of effective charges. The analysis of the rms intercluster separations and the reduced alpha-widths for the ground state bands suggests a reduction of the alpha-cluster intensity with the increasing spin. A complementary analysis of the ground state bands of the nuclei 20Ne, 44Ti and 212Po points to a decrease of the alpha-cluster intensity with the increasing nuclear mass, and shows a weaker alpha-cluster condition for the nuclei of the Mo region in comparison with the light nuclei. Negative parity bands are calculated for the nuclei 92Zr, 94Mo, 96Ru and 98Pd and previously not reported information are compared to available experimental levels. The general evaluation of the results indicates that the N=52 even-A nuclei in the Mo region have alpha + core structures with similar features.
|
25 |
Klastry jako nástroj rozvoje MSP / Clusters as a tool for the development of small and medium businessFOLTOVÁ, Irena January 2014 (has links)
The aim of this thesis was to assess the current situation in clusters focusing on the South Bohemian Region and the benefits of clusters.
|
26 |
Estrutura de Cluster-alfa em Núcleos da Região do Molibdênio / Alpha-cluster structure in nuclei of the Molybdenum regionMarco Antonio de Souza 30 November 2010 (has links)
O modelo de cluster-alfa é aplicado aos núcleos de massa intermediária 90Sr, 92Zr, 94Mo, 96Ru e 98Pd com a Abordagem de Potencial Local. As bandas do estado fundamental dos respectivos sistemas alfa + caroço são calculadas com um único parâmetro variável, fornecendo uma boa descrição geral dos níveis experimentais. Mostra-se que o potencial alfa + caroço é fracamente dependente do momento angular L, e que tal dependência pode ser descrita de forma simples e padronizada para os cinco núcleos. O comportamento do parâmetro radial R do potencial alfa + caroço é discutido em relação ao raio do núcleo total e a soma dos raios do cluster-alfa e do caroço. As taxas de transição B(E2) reproduzem corretamente as ordens de grandeza de quase todos os dados experimentais sem o uso de cargas efetivas. A análise das separações intercluster rms e das larguras-alfa reduzidas nas bandas do estado fundamental sugere que há uma redução da intensidade de aglomeração-alfa com o aumento do spin. Uma análise complementar das bandas de estado fundamental dos núcleos 20Ne, 44Ti e 212Po aponta uma diminuição da intensidade de aglomeração-alfa com o aumento da massa nuclear, e mostra uma condição mais fraca de aglomeração-alfa para os núcleos da região do Mo em comparação com os núcleos leves. Bandas de paridade negativa são calculadas para os núcleos 92Zr, 94Mo, 96Ru e 98Pd e informações não relatadas anteriormente são comparadas a níveis experimentais disponíveis. A avaliação geral dos resultados indica que os núcleos com A par e N=52 na região do Mo possuem estruturas alfa + caroço com características semelhantes. / The alpha-cluster model is applied to the intermediate mass nuclei 90Sr, 92Zr, 94Mo, 96Ru and 98Pd with the Local Potential Approach. The ground state bands of the respective alpha + core systems are calculated with only one variable parameter, giving a good general description of the experimental data. It is shown that the alpha + core potential is weakly dependent on the angular momentum L and such dependence may be described in a simple and standardized form for the five nuclei. The behavior of the radial parameter R of the alpha + core potential is discussed in relation to the radius of the total nucleus and the sum of the radii of the alpha-cluster and the core. The calculated B(E2) transition rates reproduce correctly the orders of magnitude of almost all experimental data without the use of effective charges. The analysis of the rms intercluster separations and the reduced alpha-widths for the ground state bands suggests a reduction of the alpha-cluster intensity with the increasing spin. A complementary analysis of the ground state bands of the nuclei 20Ne, 44Ti and 212Po points to a decrease of the alpha-cluster intensity with the increasing nuclear mass, and shows a weaker alpha-cluster condition for the nuclei of the Mo region in comparison with the light nuclei. Negative parity bands are calculated for the nuclei 92Zr, 94Mo, 96Ru and 98Pd and previously not reported information are compared to available experimental levels. The general evaluation of the results indicates that the N=52 even-A nuclei in the Mo region have alpha + core structures with similar features.
|
Page generated in 0.0853 seconds