Tesis sobre el tema "Biomolecular system"
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Rana, Sunil Kumar. "An electrostatically cantilever based biomolecular force measurement system". Thesis, University of Newcastle Upon Tyne, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.533689.
Texto completoBörjesson, Ulf Börjesson Ulf Erik. "Electrostatic interactions in computer simulations of biomolecular systems : influence of system size, solvation, and titration /". [S.l.] : [s.n.], 2004. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=15454.
Texto completoWallbing, Linus. "Characterization of heterogeneity of biomolecular interactions using 3rd generation biosensor". Thesis, KTH, Skolan för kemivetenskap (CHE), 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-215130.
Texto completoBarroso, Camila Ercolini. "Aspectos quantitativo e biomolecular da vascularização do timo em gatos". Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/10/10132/tde-13112013-180616/.
Texto completoThe lymphoid system is composed by primary and secondary lymphoid organs. The thymus is a primary lymphoid organ responsible for maturation, differentiation and selection of the lymphoid T cell lineage that is responsible for cellular immunity. To accomplish these functions has a peculiar arrangement with morphologically distinct epithelial cells and vascular structures. The blood vessels have a role in tissue oxygentation and the migration of T cells into the thymic parenchyma, therefore they presents large vessels in cortico-medullary junction and a fine network branches to the cortex. This process has its molecular basis unknown as well as the involution process of the thymus. VEGF is an angiogenic factor that plays a role in the formation and modulation of vascular functions, being an important marker of angiogenesis. We proposed to evaluate the gene and protein of VEGF during the thymus development and involution, stereological quantification and scanning electronic microscopy. Samples of cat´s thymus from 35, 45, 55, 65 days of development and 6 months and 1 year of age. In scanning electronic microscopy different stages maturation thymocytes were observed. Protein expression of VEGF and its receptors were identified in all development stages in epithelial cells, endothelial cells and thymic corpuscles. The VEGF mRNA expression and its receptors in 1 year old animals was significantly increased, coinciding with the decreasing Nvasc and the Nv(vasc) causing a hypoxic condition in the thymus resulting in a compensatory increase of VEGF system. The vascular growth curve follows a pattern of development and involution of the organ.
Börjesson, Ulf [Verfasser]. "Electrostatic interactions in computer simulations of biomolecular systems: influence of system size, solvation, and titration / Ulf Börjesson". Aachen : Shaker, 2004. http://d-nb.info/1170529933/34.
Texto completoAlper, Joshua Daniel. "Physical and practical limits of a biomolecular control system using nanoparticles and electromagnetic field irradiation". Thesis, Massachusetts Institute of Technology, 2010. http://hdl.handle.net/1721.1/57551.
Texto completoThis electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Cataloged from student-submitted PDF version of thesis.
Includes bibliographical references (p. 195-210).
Many nanometer length scale engineering applications of mechanics and biology including computation, sensing, self-assembly, transport, and molecular machine design take advantage of natural biomolecular machinery. Further development of these technologies requires direct, external biomolecular control. This thesis proposes a simple control technique: a biomolecular \on/o" activity switch in which metallic nanoparticles (NPs) are conjugated to target biomolecules and irradiated with an electromagnetic field. Due to their unique physical properties, the NPs specifically absorb the field's energy. They convert the energy to heat, and then they transport it to the conjugated target biomolecules. The heat affects a change in the targeted biomolecules, selectively actuating their activity. This thesis is on the mechanisms by which both ultrafast pulsed laser irradiation and radio frequency alternating magnetic fields (RFMFs) can be used as energy sources for the proposed biomolecular activity switch. The thesis reports on the quantification of a fs-pulsed laser triggered release mechanism that actuates activity of the molecules released from NPs. The release mechanism is governed by NP surface chemistry. The operating window for the critical parameters governing release including NP properties and laser fluence is defined. The thesis also reports on transmission pump-probe experiments that show the thermal interface conductance (G) of NPs is critical to nanoscale thermal transport, and that G is a strong function of the NP's surface chemistry. The thesis concludes that an ultrafast pulsed laser actuated biomolecular activity switch is feasible if the critical parameters are carefully controlled. However, experimental studies revealed that using RFMFs in this biomolecular activity switching technique is not feasible. These results are validated by theoretical and analytical studies of nanoscale heat generation and transport in the system. The results presented in this thesis have implications on the design of the biomolecular activity switch, and many of the results are also applicable to other nanoscale thermal applications including hyperthermia cancer treatments and triggered drug delivery techniques.
by Joshua Daniel Alper.
Ph.D.
Abdullah, Laila. "Identification of biomolecular pathways associated with the central nervous system based symptoms of Gulf War Illness". Thesis, Open University, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.580127.
Texto completoEdgerton, Alexander James. "Design and Testing of a Hydrogel-Based Droplet Interface Lipid Bilayer Array System". Thesis, Virginia Tech, 2015. http://hdl.handle.net/10919/56894.
Texto completoMaster of Science
DIMONTE, ALICE. "Nanogap structures for molecular electronics and biosensing". Doctoral thesis, Politecnico di Torino, 2013. http://hdl.handle.net/11583/2506146.
Texto completoBrampton, Christopher. "Forces in biomolecular systems". Thesis, University of Nottingham, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.429077.
Texto completoShah, Rushina(Rushina Jaidip). "Input-output biomolecular systems". Thesis, Massachusetts Institute of Technology, 2020. https://hdl.handle.net/1721.1/129016.
Texto completoCataloged from student-submitted PDF of thesis.
Includes bibliographical references (pages 194-206).
The ability of cells to sense and respond to their environment is encoded in biomolecular reaction networks, in which information travels through processes such as production, modification, and removal of biomolecules. These reaction networks can be modeled as input-output systems, where the input, state and output variables are concentrations of the biomolecules involved in these reactions. Tools from non-linear dynamics and control theory can be leveraged to analyze and control these systems. In this thesis, we study two key biomolecular networks. In part 1 of this thesis, we study the input-output behavior of signaling systems, which are responsible for the transmission of information both from outside and from within the cells, and are ubiquitous, playing a role in cell cycle progression, survival, growth, differentiation and apoptosis. A signaling pathway transmits information from an upstream system to downstream systems, ideally in a unidirectional fashion.
A key obstacle to unidirectional transmission is retroactivity, the additional reaction flux that affects a system once its species interact with those of downstream systems. In this work, we identify signaling architectures that can overcome retroactivity, allowing unidirectional transmission of signals. These findings can be used to decompose natural signal transduction networks into modules, and at the same time, they establish a library of devices that can be used in synthetic biology to facilitate modular circuit design. In part 2 of this thesis, we design inputs to trigger a transition of cell-fate from one cell type to another. The process of cell-fate decision-making is often modeled by means of multistable gene regulatory networks, where different stable steady states represent distinct cell phenotypes. In this thesis, we provide theoretical results that guide the selection of inputs that trigger a transition, i.e., reprogram the network, to a desired stable steady state.
Our results depend uniquely on the structure of the network and are independent of specific parameter values. We demonstrate these results by means of several examples, including models of the extended network controlling stem-cell maintenance and differentiation.
by Rushina Shah.
Ph. D.
Ph.D. Massachusetts Institute of Technology, Department of Mechanical Engineering
Xin, W. (Weidong). "Continuum electrostatics of biomolecular systems". Doctoral thesis, University of Oulu, 2008. http://urn.fi/urn:isbn:9789514287602.
Texto completoJanosi, Lorant. "Multiscale modeling of biomolecular systems". Diss., Columbia, Mo. : University of Missouri-Columbia, 2007. http://hdl.handle.net/10355/4801.
Texto completoThe entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file (viewed on February 14, 2008) Vita. Includes bibliographical references.
Desai, Amruta. "Design support for biomolecular systems". Cincinnati, Ohio : University of Cincinnati, 2010. http://rave.ohiolink.edu/etdc/view.cgi?acc_num=ucin1265986863.
Texto completoAdvisor: Carla Purdy. Title from electronic thesis title page (viewed Apr. 19, 2010). Includes abstract. Keywords: Biological pathways; weighted gate; BMDL; pyrimidine. Includes bibliographical references.
Diez, Stefan y Jonathon Howard. "Nanotechnological applications of biomolecular motor systems". Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2008. http://nbn-resolving.de/urn:nbn:de:bsz:14-ds-1223724473713-41365.
Texto completoRecent advances in understanding how biomolecular motors work have raised the possibility that they might find applications as nanomachines. For example, they could be used as molecule- sized robots that work in molecular factories where small, but intricate structures are made on tiny assembly lines, that construct networks of molecular conductors and transistors for use as electrical circuits, or that continually patrol inside “adaptive” materials and repair them when necessary. Thus biomolecular motors could form the basis of bottom-up approaches for constructing, active structuring and maintenance at the nanometer scale
Tyka, Michael. "Absolute free energy calculations for biomolecular systems". Thesis, University of Bristol, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439666.
Texto completoShu, Wenmiao. "Biomolecular sensing and actuation using microcantilever systems". Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612828.
Texto completoLickert, Benjamin [Verfasser] y Gerhard [Akademischer Betreuer] Stock. "Data-based Langevin modeling of biomolecular systems". Freiburg : Universität, 2021. http://d-nb.info/1241962669/34.
Texto completoBaker, Nathan Andrew. "Mathematical and computational modeling of biomolecular systems /". Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2001. http://wwwlib.umi.com/cr/ucsd/fullcit?p3007138.
Texto completovon, Hansen Yann [Verfasser]. "Stochastic Dynamics in Biomolecular Systems / Yann von Hansen". Berlin : Freie Universität Berlin, 2014. http://d-nb.info/1069165948/34.
Texto completoClark, Kendal W. "STM Study of Molecular and Biomolecular Electronic Systems". Ohio University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1282363151.
Texto completoO'Reilly, E. J. "Quantum traits in the dynamics of biomolecular systems". Thesis, University College London (University of London), 2014. http://discovery.ucl.ac.uk/1451070/.
Texto completoMertiri, Alket. "Mid-infrared photothermal hyperspectral imaging of biomolecular systems". Thesis, Boston University, 2014. https://hdl.handle.net/2144/12952.
Texto completoThe development of novel techniques in spectroscopy and microscopy that are label-free, contactless and accessible is useful among many scientific disciplines, ranging from Materials Science to Biomedical Engineering. Hyperspectral photothermal imaging using vibrational spectroscopy promises to be a new tool in the arsenal for analysis and characterization of materials. This technique can be used for understanding structural composition of a material that is advantageous to the materials scientist. A combination of microscopy and spectroscopy is also beneficial to the biologist or pathologist that analyzes a complex sample with rich morphology. Photothermal hyperspectral microscopy is a label-free nondestructive method that utilizes specific vibrational bands of a molecule giving spectral information to an image. The method is based on changes in the thermal state, and the associated change in the refractive index of the sample as it is irradiated with mid-infrared light. Photothermal microscopy has rapidly emerged as one of the most sensitive label-free optical spectroscopic methods, rivaling current well-established methods based on fluorescence. The method has been used to image single non-fluorescent molecules in room temperature and to directly characterize biological features such as mitochondria and red blood cells. Despite great breakthroughs in the visible regime, the method has not been explored in the mid-infrared regime where most of the biological molecules have characteristic vibrational modes that constitute an intrinsic molecular "fingerprint" . This thesis presents the development of a new technique to measure the linear and nonlinear mid-infrared photothermal response induced by tunable high power lasers such as Quantum Cascade Lasers (QCLs). Photothermal response can be measured in pump-probe heterodyne detection, using short wavelength visible lasers and compact fiber lasers as a probe. This allows for direct detection of the fingerprint mid-infrared vibrational modes through ultrasensitive photodetectors. Integrated into a mid-infrared microscope, the system facilitates the acquisition of spectra and images on condensed phase samples. Photothermal heterodyne mid-infrared hyperspectral vibrational technique is used to image biological samples such as bird brain and other biomolecules First photothermal images on specially designed plasmonic metamaterials, designed to either enhance or suppress a selected mid-infrared vibrational normal mode, are demonstrated. Plasmonic metamaterials can be engineered using electron beam lithography for functional studies on biomolecules enhancing selected vibrational infrared resonances. This study takes advantage of the strong interaction between light and matter and investigates properties of the material that are difficult to detect through conventional spectroscopic methods. The new technique has the ability to advance studies in many fields, as it is applicable to different types of materials, non-destructive, accessible and inexpensive.
Viveca, Lindahl. "Optimizing sampling of important events in complex biomolecular systems". Doctoral thesis, KTH, Fysik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-217837.
Texto completoQC 20171117
Prévot, Martine. "Biomolecular simulations: structure, thermodynamics and dynamics of biological systems". Doctoral thesis, Universite Libre de Bruxelles, 2002. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/211440.
Texto completoAlapan, Yunus. "MICROFABRICATED SYSTEMS INTEGRATED WITH BIOMOLECULAR PROBES FOR CELL MECHANICS". Case Western Reserve University School of Graduate Studies / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=case1466014738.
Texto completoMelli, Mauro. "Mechanical resonating devices and their applications in biomolecular studies". Doctoral thesis, SISSA, 2010. http://hdl.handle.net/20.500.11767/4646.
Texto completoTorun, Hamdi. "Micromachined membrane-based active probes for biomolecular force spectroscopy". Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/39638.
Texto completoVanMetre, Holly Sue Morris. "Individual submicrometer particles and biomolecular systems studied on the nanoscale". Diss., University of Iowa, 2016. https://ir.uiowa.edu/etd/3207.
Texto completoKummer, Kurt. "Investigation of structural properties in biomolecular systems using synchrotron-based spectroscopies". Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2010. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-39506.
Texto completoKlassische Festkörpertechniken zur Strukturuntersuchung, wie Streu- oder Mikroskopiemethoden, können häufig nicht auf Biomolekülsysteme angewandt werden, zumindest nicht ohne spezielle Postpräparation, die die ursprünglichen Eigenschaften dieser Systeme oft verfälscht. In dieser Arbeit soll untersucht werden, inwieweit Röntgenspektroskopien basierend auf Synchrotronstrahlung einen alternativen Zugang zu Struktureigenschaften solcher Systeme bieten. Dazu wurden drei Systeme exemplarisch untersucht, jeweils mit Schwerpunkt auf einen anderen Aspekt und charakteristischen Längenbereich. Für selbstorganisierende DNA-Alkanthiol-Schichten, sogenannte DNA-Chips, wurde nach eine Weg gesucht, ihre strukturelle Zusammensetzung auf der mesoskopischen Ebene vieler tausend Moleküle zu bestimmen und kontrolliert zu modifizieren. Metallisierte Proteinstrukturen wurden auf Einzelmolekül- bzw. submolekularer Ebene untersucht, mit dem Ziel, die Orte der Metallanlagerung innerhalb des Proteins und die zugrundeliegenden Wechselwirkungsmechanismen zu identifizieren. Die unterste strukturelle Ebene, der Bereich einzelne Bindungen und Molekülorbitale, wurde adressiert am Beispiel der pi*peptide Orbitale des Proteinrückrats. Dafür wurde eine Methode zur Kartographierung einzelner Orbitale anhand von Röntgenabsorptionseigentschaften herausgearbeitet und praktisch getestet. In allen drei Fällen konnten Röntgenspektroskopien die nötigen Informationen liefern und damit ihr Potential für Strukturuntersuchungen in weicher Materie unter Beweis stellen
Nakajima, Nobuyuki. "A multicanonical molecular dynamics method and its applications to biomolecular systems". 京都大学 (Kyoto University), 2000. http://hdl.handle.net/2433/181460.
Texto completoSchaudinnus, Norbert [Verfasser] y Gerhard [Akademischer Betreuer] Stock. "Stochastic modeling of biomolecular systems using the data-driven Langevin equation". Freiburg : Universität, 2015. http://d-nb.info/1122646887/34.
Texto completoSmart, Jason. "The application of contimuum electrostatics and diffusional models to biomolecular systems /". Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC IP addresses, 1998. http://wwwlib.umi.com/cr/ucsd/fullcit?p9906489.
Texto completoMarushchak, Denys. "Fluorescence studies of complex systems : organisation of biomolecules". Doctoral thesis, Umeå : Department of Chemistry, Umeå University, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-979.
Texto completoLouros, Cláudia Leonor Santos. "Extraction of biomolecules with aqueous two phases systems". Master's thesis, Universidade de Aveiro, 2009. http://hdl.handle.net/10773/3113.
Texto completoOs líquidos iónicos (LIs) representam uma nova classe de solventes iónicos com pressões de vapor desprezáveis o que os torna potenciais substitutos para compostos orgânicos voláteis que são actualmente utilizados. Para além disso, a combinação selectiva do catião e do anião permite afinar as suas propriedades termofísicas e a sua capacidade de solvatação/extracção. Os sistemas aquosos bifásicos (SAB) são considerados uma alternativa rentável e eficaz para a extracção, recuperação e purificação de diversas biomoléculas. Neste trabalho, traçaram-se os diagramas de fases de sistemas compostos por líquido iónico + sal inorgânico + água e líquido iónico + hidratos de carbono + água, à temperatura de 298 K e pressão atmosférica. Para além do interesse em SAB baseados em LI e sais inorgânicos, a aplicação de hidratos de carbono para substituir os sais inorgânicos em sistemas de elevada carga iónica aparenta ser uma abordagem mais benéfica. Os dois tipos de SAB estudados foram avaliados no que respeita à sua capacidade para extracção de biomoléculas. As biomoléculas seleccionadas comportam aminoácidos, corante alimentares e alcalóides. Os SAB compostos por LIs demonstraram ser uma potencial abordagem para a extracção de biomoléculas em processos biotecnológicos. ABSTRACT: Ionic liquids (ILs) represent a new class of ionic solvents that exhibit negligible vapour pressures and that further makes them potential substitutes for the volatile organic compounds currently employed. Moreover, the selection of both the cation and anion and, therefore, the possibility of fine-tunning their thermophysical properties and solvation/extraction performance, is an extremely important feature. Aqueous biphasic systems (ATPS) are considered attractive alternatives for the extraction, recovery and purification of several biomolecules. In this work, phase diagrams composed by ionic liquid + inorganic salt + water, at 298 K and atmospheric pressure, were determined. Besides the interest on IL-based ATPS with inorganic salts, the application of carbohydrates to substitute those highly charged systems seems to be a more benign approach. Both type of ATPS were evaluated trough their extraction capability for biomolecules. The selected biomolecules include amino acids, food colourings and alkaloids. ILs-based ATPS have shown to be a prospective extraction media for biomolecules in biotechnological processes.
Weggler, Sophie [Verfasser] y Andreas [Akademischer Betreuer] Hildebrandt. "Correlation induced electrostatic effects in biomolecular systems / Sophie Weggler. Betreuer: Andreas Hildebrandt". Saarbrücken : Saarländische Universitäts- und Landesbibliothek, 2011. http://d-nb.info/105109514X/34.
Texto completoSeibert, Johann Jakob [Verfasser]. "Computation of Electronic Excitation Spectra of Large Biomolecular Systems / Johann Jakob Seibert". Bonn : Universitäts- und Landesbibliothek Bonn, 2020. http://d-nb.info/1224270584/34.
Texto completoQuantrill, Nigel Stuart Michael. "Optical fluoroassays based on substrate induced quenching". Thesis, Cranfield University, 1995. http://dspace.lib.cranfield.ac.uk/handle/1826/10428.
Texto completoLiu, Jiali. "Partitioning of biomolecules in two-phase aqueous micellar systems". Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/32676.
Texto completoHerath, Narmada Kumari. "Model order reduction for stochastic models of biomolecular systems with time-scale separation". Thesis, Massachusetts Institute of Technology, 2018. http://hdl.handle.net/1721.1/118083.
Texto completoCataloged from PDF version of thesis.
Includes bibliographical references (pages 177-183).
Biomolecular systems often involve reactions that take place on different time-scales, giving rise to 'slow' and 'fast' system variables. This property is widely used in the analysis of systems to obtain dynamical models with reduced dimensions. In deterministic systems, methods to obtain such reduced-order models are well defined by the singular perturbation or averaging techniques. However, model reduction of stochastic systems remains an ongoing area of research. In particular, existing model reduction methods for stochastic models of biomolecular systems lack rigorous error quantifications between the full and reduced dynamics. Furthermore, they only provide approximations for the slow variable dynamics, making the application of such methods to biomolecular systems difficult since the variables of interest are typically mixed (i.e., they encompass both fast and slow variables). In this thesis, we consider biomolecular systems modeled using the chemical Langevin equation (CLE) and the Linear Noise Approximation (LNA). Specifically, we consider biomolecular systems with linear propensity functions modeled by the CLE and systems with arbitrary propensity functions modeled by the LNA. For these systems, we obtain reduced-order models that approximate both the slow and fast variables under time-scale separation conditions. In particular, with suitable assumptions, we prove that the moments of the reduced-order models converge to those of the full systems as the time-scale separation becomes large. Our results further provide a rigorous justification for the accuracy of the stochastic total quasi-steady state approximation (tQSSA). We then consider two applications of these reduced-order models. In the first application, we analyze the trade-offs between modularity and signal noise in biomolecular networks. In the second application, we consider the application of the reduced-order LNA developed in this work to obtain reduced-order stochastic models for gene-regulatory networks.
by Narmada Kumari Herath.
Ph. D.
Zanoli, Laura Maria. "Ultrasensitive methods for the detection of biomolecular systems at the micro/nano scale". Doctoral thesis, Università di Catania, 2012. http://hdl.handle.net/10761/976.
Texto completoDoro, F. "COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES". Doctoral thesis, Università degli Studi di Milano, 2014. http://hdl.handle.net/2434/229385.
Texto completoNielsen, Robert D. "An analysis of continuous wave and time domain electron paramagnetic resonance spectra with applications to biological systems /". Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/8596.
Texto completoMarkthaler, Daniel [Verfasser] y Niels [Akademischer Betreuer] Hansen. "Disentangling force field and sampling issues in biomolecular systems / Daniel Markthaler ; Betreuer: Niels Hansen". Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2020. http://d-nb.info/1233737767/34.
Texto completoLenive, Oleg. "The role of extrinsic noise in biomolecular information processing systems : an in silico analysis". Thesis, Imperial College London, 2014. http://hdl.handle.net/10044/1/31575.
Texto completoMostarda, Stefano [Verfasser], Francesco [Forscher] Rao, Gracia Diego [Forscher] Prada, Federico [Forscher] Levi, Florian [Forscher] Mintert y Gerhard [Akademischer Betreuer] Stock. "Network studies of complex systems: from biomolecules to quantum transport". Freiburg : Universität, 2013. http://d-nb.info/1122830920/34.
Texto completoLi, Aixiao. "Molecular modeling of non-bonding interactions in biomolecules-ligand systems". Paris 7, 2009. http://www.theses.fr/2009PA077032.
Texto completoThis work is devoted to modelling the interactions between some inhibitors and molecules involved in cancer development and aims at precisely establishing the interactions modes between the ligands and the biomolecules. In the CDK (cyclin dependant kinases) family we have examined the selectivity of a new inhibitor (2PU) towards CDK4 as compared to CDK2. The techniques we have used : molecular dynamics interaction energies calculation, molecular docking and mixed methods of the ONIOM type allowed us to establish the precise causes of this selectivity, showing the existence of specific interactions (H bonds, among others) between the inhibitor and CDK4. From a methodological point of view, the ONIOM method (with 2 or 3 layers) has been carefully examined with respect to the System partitioning procedure. A new approach is proposed. The stabilisation of G-quadruplex DNA by a new ligand (TQMP) has also been studied with molecular dynamics, which allowed establishing the interaction modes and show the selectivity of one of the 2 possible interaction sites
Tauer, Anthony Philip. "Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems". Thesis, Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/7573.
Texto completoFowler, Philip William. "Qualitative and quantitative aspects of biomolecular systems revealed by large scale and grid computing methods". Thesis, University College London (University of London), 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.430877.
Texto completoMonti, Susanna. "Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces". Doctoral thesis, KTH, Teoretisk kemi och biologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198489.
Texto completo