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Dissertations / Theses on the topic 'Relative free energy calculations'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Davie, Stuart James. "Relative Free Energies from Non-Equilibrium Simulations: Application to Changes in Density." Thesis, Griffith University, 2014. http://hdl.handle.net/10072/365922.

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Knowledge of free-energy differences for states of a system provides an essential component in understanding many processes, including solubility, reaction rates, and phase changes. Therefore, the development of efficient, accurate free-energy calculation routines has long been of interest within the field of molecular modelling. Until recently, thermodynamic integration, free-energy perturbation and slow-change techniques were the only approaches available for the calculation of free-energy differences between two states of a system. However, with the discovery of non-equilibrium free-energ

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2

Essex, Jonathan Wynne. "Free-energy calculations in molecular biology." Thesis, University of Oxford, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314884.

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3

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.

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4

Rogers, David M. "Using Bayes' theorem for free energy calculations." Cincinnati, Ohio : University of Cincinnati, 2009. http://rave.ohiolink.edu/etdc/view.cgi?acc_num=ucin1251832030.

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Thesis (Ph. D.)--University of Cincinnati, 2009.<br>Advisor: Thomas L. Beck. Title from electronic thesis title page (viewed Jan. 21, 2010). Keywords: Bayes; probability; statistical mechanics; free energy. Includes abstract. Includes bibliographical references.

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5

Westacott, Robin E. "Direct free energy calculations applied to clathrate hydrates." Thesis, University of Reading, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.283787.

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6

Reinhardt, Martin [Verfasser]. "Variational Approaches to Free Energy Calculations / Martin Reinhardt." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2021. http://d-nb.info/1225556139/34.

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7

King, Paul M. "Application of free energy perturbation calculations to molecular biophysics." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.257951.

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8

Aldeghi, Matteo. "Free energy calculations in drug design : application to bromodomains." Thesis, University of Oxford, 2016. https://ora.ox.ac.uk/objects/uuid:d36a729c-4385-408d-9a21-92dfa339cf3c.

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Computer simulations of biomolecules have been improving at a pace that is faster than Moore's law for microprocessors in the last few decades. Thanks to advances in theory, hardware, and algorithms it is increasingly possible to study biological processes at relevant spatial and temporal resolutions, and to exploit simulation for quantitative predictions. One area that can potentially benefit greatly from such computational predictions is that of drug discovery. Since the inception of the concept of rational drug design, the prediction of how tightly an organic molecule binds to a macromolecu

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9

Ramadugu, Sai Kumar. "Carbohydrate-protein interactions: structure, dynamics and free energy calculations." Diss., University of Iowa, 2013. https://ir.uiowa.edu/etd/1731.

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The current thesis presents work on the structure and dynamics of oligosaccharides and polysaccharides as well as the free energetics of carbohydrate-protein interactions. By applying various computational tools such as molecular dynamics simulation, our in-house fast sugar structure prediction software, replica exchange molecular dynamics, homology modeling, umbrella sampling, steered molecular dynamics as well as the thermodynamic integration formalism, we have been able to study the role of water on the surface of homopolysaccharides as well as complex oligosachharides, we have been able to

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10

Rocklin, Gabriel Jacob. "Predicting charged protein-ligand binding affinities using free energy calculations." Thesis, University of California, San Francisco, 2013. http://pqdtopen.proquest.com/#viewpdf?dispub=3587895.

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<p> Predicting protein-ligand binding free energy from physical principles is a grand challenge in biophysics, with particular importance for drug discovery. Free energy calculations compute binding affinities by using classical mechanics to model the protein and ligand at atomic resolution, and using statistical mechanics to analyze simulations of these models. The binding affinities computed from these simulations are fully rigorous and thermodynamically correct <i>for the model</i> (with adequate sampling), and will agree with experimentally measured binding affinities if the model is accur

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11

Dalla, Sega Marco <1990&gt. "Molecular Dynamics Simulations and Free Energy Calculations of HemQ Proteins." Master's Degree Thesis, Università Ca' Foscari Venezia, 2016. http://hdl.handle.net/10579/8964.

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HemQ proteins are a novel discovered class of proteins that play an important role in the heme biosynthetic pathway in Firmicutes and Actinobacteria. HemQ catalyzes two consecutive oxidative decarboxylations of coproheme molecule, cleaving off two propionate groups to yield heme b, following a reaction that is not yet known. The coproheme demonstrates a high binding affinity toward HemQ, with an extremely fast binding rate, whereas heme b is bound less tightly. This suggests a possible reaction mechanism, where the coproheme released by the HemH enzyme is immediately bound by HemQ, which then

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12

Carrer, Manuel <1993&gt. "Molecular dynamics and free energy calculations in unconventional surfactants and proteins." Master's Degree Thesis, Università Ca' Foscari Venezia, 2019. http://hdl.handle.net/10579/14398.

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Protein solvation is a fundamental process in biology and a detailed understanding of its basic principle is of paramount importance in current research. The study of the solvation properties of proteins in solvents different from water could lead to a better understanding of protein folding and the effects of non-bonded interactions in biological systems. Building upon past experimental and computational studies, the solvation free energies of the side chain analogues of 18 of the natural occurring amino acids are calculated using molecular dynamics simulations in cyclohexane and ethanol. Mor

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13

Blazhynska, Marharyta. "Modeling and Standard Binding Free Energy Calculations of Complex Biological Objects." Electronic Thesis or Diss., Université de Lorraine, 2023. http://www.theses.fr/2023LORR0149.

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Pendant ma thèse, j'ai consacré mes recherches à l'analyse des calculs d'énergie libre de liaison absolue dans des complexes protéine-ligand. J'ai utilisé des approches basées sur la dynamique moléculaire, intégrant des restreintes telles que les itinéraires alchimiques et géométriques. Mon travail comprenait l'étude de trois complexes protéine-ligand distincts, contribuant ainsi à l'évaluation du logiciel BFEE2 pour l'automatisation de ces calculs. En poursuivant mes investigations, j'ai appliqué cette méthodologie aux interactions protéine-protéine, qui impliquent des phénomènes de reconnais

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14

Carter, Michael. "Development and application of a QM/MM method for free energy calculations." Thesis, University of Southampton, 2014. https://eprints.soton.ac.uk/367126/.

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In this thesis, a simplified Quantum Mechanics/Molecular Mechanics (QM/MM) method has been developed, which incorporates Density Functional Theory (DFT) and Free Energy Perturbation (FEP) to calculate QM/MM corrections for classically obtained MM free energies. This method has been applied to the calculation of hydration free energies and protein-ligand binding free energies. The hydration free energy study showed that for small organic compounds the QM/MM method could perform as well as standard MM. Further analysis highlighted that implementing QM/MM appeared to over-polarise for compounds w

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15

Nervall, Martin. "Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8338.

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16

Swanson, Jessica M. J. "Characterizing biomolecular recognition and solvation with end-point free energy calculations and implicit solvent models." Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2006. http://wwwlib.umi.com/cr/ucsd/fullcit?p3211925.

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Thesis (Ph. D.)--University of California, San Diego, 2006.<br>Title from first page of PDF file (viewed June 26, 2006). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 153-162).

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17

Hahn, Aljoscha M. [Verfasser], and Andreas [Akademischer Betreuer] Engel. "On free energy calculations using fluctuation theorems of work / Aljoscha M. Hahn. Betreuer: Andreas Engel." Oldenburg : IBIT - Universitätsbibliothek, 2011. http://d-nb.info/1016981139/34.

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18

Sund, Johan. "From Structure to Function with Binding Free Energy Calculations for Codon Reading, Riboswitches and Lectins." Doctoral thesis, Uppsala universitet, Beräknings- och systembiologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-207140.

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Molecular association is part of many important processes in living cells. Computational methods for calculating binding free energies allows for a quantitative examination of biomolecular structures and hypotheses drawn from biochemical experiments. Here, binding free energy calculations for tRNAs and release factors binding to mRNA codons on the ribosome, sugars binding to lectins and purine analogs binding to the purine riboswitch are presented. The relative affinities between cognate and non-cognate tRNAs for different states involved in codon reading on the ribosome were determined. The c

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19

Manara, Richard. "Free energy calculations of DNA translocation through protein nanopores and nanopore design for DNA sequencing." Thesis, University of Southampton, 2015. https://eprints.soton.ac.uk/374791/.

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DNA sequencing has vastly opened up the world of molecular biology, leading to new areas of interest, especially in medical research. Unfortunately the methods of DNA sequencing have only ever seen gradual improvements, as Sanger sequencing is still very much the norm despite its high cost and slow speed. Nanopores present an exciting opportunity for DNA sequencing, however, despite the concept being presented in 1996 several problems have prevented the creation of a publicly available sequencing device. The two main focuses of research into nanopores so far have been improving the resolution

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20

Tanniche, Imen. "Correlating antisense RNA performance with thermodynamic calculations." Thesis, Virginia Tech, 2013. http://hdl.handle.net/10919/49698.

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Antisense RNA (asRNA) strategies are identified as an effective and specific method for gene down-regulation at the post-transcriptional level. In this study, the major purpose is to find a correlation between the expression level and minimum free energy to enable the design of specific asRNA fragments. The thermodynamics of asRNA and mRNA hybridization were computed based on the fluorescent protein reporter genes. Three different fluorescent proteins (i) green fluorescent protein (GFP), (ii) cyan fluorescent protein (CFP) and (iii) yellow fluorescent protein (YFP) were used as reporters. Each

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21

Kaya, Hikmet Emre. "A comparative study between the cubic spline and b-spline interpolation methods in free energy calculations." Master's thesis, Faculty of Science, 2020. http://hdl.handle.net/11427/32228.

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Numerical methods are essential in computational science, as analytic calculations for large datasets are impractical. Using numerical methods, one can approximate the problem to solve it with basic arithmetic operations. Interpolation is a commonly-used method, inter alia, constructing the value of new data points within an interval of known data points. Furthermore, polynomial interpolation with a sufficiently high degree can make the data set differentiable. One consequence of using high-degree polynomials is the oscillatory behaviour towards the endpoints, also known as Runge's Phenomenon.

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22

Endter, Laura Josefine [Verfasser]. "Quantifying topological transformation in lipid self-assemblies : Free-Energy Calculations in Complex Systems / Laura Josefine Endter." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2021. http://d-nb.info/1235222799/34.

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23

Lemkul, Justin Alan. "Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention". Diss., Virginia Tech, 2012. http://hdl.handle.net/10919/77318.

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Alzheimer's disease is the leading cause of senile dementia in the elderly, and as life expectancy increases across the globe, incidence of the disease is continually increasing. Current estimates place the number of cases at 25-30 million worldwide, with more than 5.4 million of these occurring in the United States. While the exact cause of the disease remains a mystery, it has become clear that the amyloid β-peptide (Aβ) is central to disease pathogenesis. The aggregation and deposition of this peptide in the brain is known to give rise to the hallmark lesions associated with Alzheimer's dis

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24

Okazaki, S., N. Yoshii, and K. Fujimoto. "Free energy profiles for penetration of methane and water molecules into spherical sodium dodecyl sulfate micelles obtained using the thermodynamic integration method combined with molecular dynamics calculations." AIP Publishing, 2012. http://hdl.handle.net/2237/20840.

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25

Park, In-Hee. "Computational Simulations of Protein-Ligand Molecular Recognition via Enhanced Samplings, Free Energy Calculations and Applications to Structure-Based Drug Design." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1276745410.

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26

Uciechowska, Urszula Sylwia [Verfasser], Wolfgang [Akademischer Betreuer] Sippl, Gerhard [Akademischer Betreuer] Wolber, and Manfred [Akademischer Betreuer] Jung. "Virtual screening and binding free energy calculations of sirtuin inhibitors / Urszula Sylwia Uciechowska. Betreuer: Wolfgang Sippl ; Gerhard Wolber ; Manfred Jung." Halle, Saale : Universitäts- und Landesbibliothek Sachsen-Anhalt, 2010. http://d-nb.info/1025133943/34.

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27

Calabrò, Gaetano. "Accelerating molecular simulations : implication for rational drug design." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/16439.

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The development and approval of new drugs is an expensive process. The total cost for the approval of a new compound is on average 1.0 - 1.2 billion dollars and the entire process lasts about 12 - 15 years. The main difficulties are related to poor pharmacokinetics, lack of efficacy and unwanted side effects. These problems have naturally led to the question if new and alternative methodologies can be developed to find reliable and low cost alternatives to existing practices. Nowadays, computer-assisted tools are used to support the decision process along the early stages of the drug discovery

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28

Shamsudin, Khan Yasmin. "Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328478.

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Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. In this thesis, I describe computational protocols of molecular docking, molecular dynamics simulations and free energy calculations. These methods were used in this thesis to determine structure-activity relationships of a diverse set of NSAIDs in binding to their ta

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29

Rounsaville, Joseph D. "RELATIVE CROSS TRACK ERROR CALCULATIONS IN ASABE/ISO 12188-2:2012 AND POWER/ENERGY ANALYSIS USING A 20 HP TRACTOR ON A FULLY ELECTRIC DRIVETRAIN." UKnowledge, 2017. https://uknowledge.uky.edu/bae_etds/52.

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ASABE/ISO Standard 12188-2 provides test procedures for positioning and guidance systems in agricultural vehicles during straight and level travel. The standard provides excellent descriptions of test procedures, however it does not provide detail on methods to carry out the calculations necessary to calculate relative cross-track error (XTE), which is the primary measurement used to judge accuracy of the system. The standard was used to estimate the guidance accuracy of a relatively low-accuracy vehicle at 1.25 and 0.5 m s-1. At 1.25 m s-1, a nearest point calculation overestimated mean XTE b

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30

Becker, Caroline [Verfasser], and Rainer [Akademischer Betreuer] Böckmann. "Development of computational methods for the prediction of protein structure, protein binding, and mutational effects using free energy calculations / Caroline Becker. Gutachter: Rainer Böckmann." Erlangen : Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 2014. http://d-nb.info/1054331456/34.

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31

Leite, Rodolfo Paula 1991. "O modelo de Uhlenbeck-Ford e cálculos de energia livre de sistemas na fase fluida." [s.n.], 2015. http://repositorio.unicamp.br/jspui/handle/REPOSIP/276946.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-27T17:09:46Z (GMT). No. of bitstreams: 1 Leite_RodolfoPaula_M.pdf: 4064445 bytes, checksum: 15e944e3607ec0d3b8cb66d00b6ea4f3 (MD5) Previous issue date: 2015<br>Resumo: Neste trabalho, apresentamos um estudo a respeito do modelo de Uhlenbeck-Ford como um sistema de referencia para calculos de energia livre de sistemas na fase fluida, utilizando metodos de simulacao molecular. Este sistema artificial, que e caracterizado por um po

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Martiniani, Stefano. "On the complexity of energy landscapes : algorithms and a direct test of the Edwards conjecture." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/266695.

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When the states of a system can be described by the extrema of a high-dimensional function, the characterisation of its complexity, i.e. the enumeration of the accessible stable states, can be reduced to a sampling problem. In this thesis a robust numerical protocol is established, capable of producing numerical estimates of the total number of stable states for a broad class of systems, and of computing the a-priori probability of observing any given state. The approach is demonstrated within the context of the computation of the configurational entropy of two and three-dimensional jammed pac

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33

Donnini, S. (Serena). "Computing free energies of protein-ligand association." Doctoral thesis, University of Oulu, 2007. http://urn.fi/urn:isbn:9789514285745.

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Abstract Spontaneous changes in protein systems, such as the binding of a ligand to an enzyme or receptor, are characterized by a decrease of free energy. Despite the recent developments in computing power and methodology, it remains challenging to accurately estimate free energy changes. Major issues are still concerned with the accuracy of the underlying model to describe the protein system and how well the calculation in fact emulates the behaviour of the system. This thesis is largely concerned with the quality of current free energy calculation methods as applied to protein-ligand system

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34

pagani, giulia [Verfasser], Holger [Gutachter] Gohlke та Birgit [Gutachter] Strodel. "Linking structure and dynamics of integrin αIIbβ3 to its biological function via molecular dynamics simulations and free energy calculations / giulia pagani ; Gutachter: Holger Gohlke, Birgit Strodel". Düsseldorf : Universitäts- und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2018. http://d-nb.info/1166950522/34.

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Pagani, Giulia [Verfasser], Holger [Gutachter] Gohlke та Birgit [Gutachter] Strodel. "Linking structure and dynamics of integrin αIIbβ3 to its biological function via molecular dynamics simulations and free energy calculations / giulia pagani ; Gutachter: Holger Gohlke, Birgit Strodel". Düsseldorf : Universitäts- und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2018. http://d-nb.info/1166950522/34.

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Jämbeck, Joakim P. M. "Computer Simulations of Heterogenous Biomembranes." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-101297.

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Molecular modeling has come a long way during the past decades and in the current thesis modeling of biological membranes is the focus. The main method of choice has been classical Molecular Dynamics simulations and for this technique a model Hamiltonian, or force field (FF), has been developed for lipids to be used for biological membranes. Further, ways of more accurately simulate the interactions between solutes and membranes have been investigated. A FF coined Slipids was developed and validated against a range of experimental data (Papers I-III). Several structural properties such as area

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Santos, Flórez Pedro Antonio 1992. "Diagrama de fase do modelo de Uhlenbeck-Ford." [s.n.], 2016. http://repositorio.unicamp.br/jspui/handle/REPOSIP/305730.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-31T00:11:25Z (GMT). No. of bitstreams: 1 SantosFlorez_PedroAntonio_M.pdf: 3560756 bytes, checksum: 596fa8433415493ec218ee7c185319ea (MD5) Previous issue date: 2016<br>Resumo: O modelo de Uhlenbeck-Ford, que é um sistema artificial caracterizado por um potencial interatômico logarítmico e repulsivo, foi definido originalmente para o estudo teórico de gases imperfeitos, baseado no fato de que todas as integrais de muitos corpos, e

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Freitas, Rodrigo Moura 1989. "Molecular simulation = methods and applications = Simulações moleculares : métodos e aplicações." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/278440.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-23T00:50:21Z (GMT). No. of bitstreams: 1 Freitas_RodrigoMoura_M.pdf: 11496259 bytes, checksum: 41c29f22d80da01064cf7a3b9681b05f (MD5) Previous issue date: 2013<br>Resumo: Devido aos avanços conceptuais e técnicos feitos em física computacional e ciência dos materiais computacional nos estamos aptos a resolver problemas que eram inacessíveis a alguns anos atrás. Nessa dissertação estudamos a evolução de alguma destas técnicas, ap

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Song, Hyun Deok. "Computer Simulation Studies of Ion Channels at High Temperatures." University of Cincinnati / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1328890332.

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Berg, Emily Katherine. "Thermodynamics of λ-PCR Primer Design and Effective Ribosome Binding Sites". Thesis, Virginia Tech, 2019. http://hdl.handle.net/10919/89900.

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Recombinant DNA technology has been commonly used in a number of fields to synthesize new products or generate products with a new pathway. Conventional cloning methods are expensive and require significant time and labor; λ-PCR, a new cloning method developed in the Senger lab, has a number of advantages compared to other cloning processes due to its employment of relatively inexpensive and widely available materials and time-efficiency. While the amount of lab work required for the cloning process is minimal, the importance of accurate primer design cannot be overstated. The target of this s

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Buch, Mundó Ignasi 1984. "Investigation of protein-ligand interactions using high-throughput all-atom molecular dynamics simulations." Doctoral thesis, Universitat Pompeu Fabra, 2012. http://hdl.handle.net/10803/101407.

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Investigation of protein-ligand interactions has been a long-standing application for molecular dynamics (MD) simulations given its importance to drug design. However, relevant timescales for biomolecular motions are orders of magnitude longer than the commonly accessed simulation times. Adequate sampling of biomolecular phase-space has therefore been a major challenge in computational modeling that has limited its applicability. The primary objective for this thesis has been the brute-force simulation of costly protein-ligand binding modeling experiments on a large computing infrastructure. W

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Alibay, Irfan. "Development and application of an enhanced sampling molecular dynamics method to the conformational exploration of biologically relevant molecules." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/development-and-application-of-an-enhanced-sampling-molecular-dynamics-method-to-the-conformational-exploration-of-biologically-relevant-molecules(774ad8b6-d531-47c7-8892-59d52e66e56e).html.

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This thesis describes the development a new swarm-enhanced sampling methodology and its application to the exploration of biologically relevant molecules. First, the development of a new multi-dimensional swarm-enhanced sampling molecular dynamics (msesMD) approach is detailed. Relative to the original swarm-enhanced sampling molecular dynamics (sesMD) methodology, the msesMD method demonstrates improved parameter transferability, resulting in more extensive sampling when scaling to larger systems such as alanine heptapeptide. The implementation and optimisation of the swarm-enhanced sampling

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Brito, Bráulio Gabriel Alencar 1983. "Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita." [s.n.], 2012. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277298.

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Orientador: Alex Antonelli<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-20T22:54:46Z (GMT). No. of bitstreams: 1 Brito_BraulioGabrielAlencar_D.pdf: 3210920 bytes, checksum: 1140e372f96bf86f5f06d96119eeb8e7 (MD5) Previous issue date: 2012<br>Resumo: Neste trabalho apresentaremos a extensão dos métodos adiabatic switching (AS), reversible scaling (RS) e integração dinâmica de Clausius-Clapeyron (d-CCI) para o formalismo de integral de tragetória. Desenvolvemos programas de Monte Carlo de integrais de trajetóri

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Sharpe, Jenny-Kay. "Body composition and energy expenditure in men with schizophrenia." Thesis, Queensland University of Technology, 2007. https://eprints.qut.edu.au/16961/1/Jenny-Kay_Sharpe_Thesis.pdf.

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There is an increase in the prevalence of obesity among people with schizophrenia thought to be due in part to the weight enhancing side-effects of medications commonly used to treat the symptoms of schizophrenia. Despite the deleterious health effects associated with obesity and its impact on quality of life and medication compliance, little is known about body composition and energy expenditure in this clinical group. The primary purpose of this thesis was to enhance understanding of body composition and energy expenditure, particularly resting energy expenditure in men with schizophrenia wh

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Sharpe, Jenny-Kay. "Body composition and energy expenditure in men with schizophrenia." Queensland University of Technology, 2007. http://eprints.qut.edu.au/16961/.

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There is an increase in the prevalence of obesity among people with schizophrenia thought to be due in part to the weight enhancing side-effects of medications commonly used to treat the symptoms of schizophrenia. Despite the deleterious health effects associated with obesity and its impact on quality of life and medication compliance, little is known about body composition and energy expenditure in this clinical group. The primary purpose of this thesis was to enhance understanding of body composition and energy expenditure, particularly resting energy expenditure in men with schizophrenia wh

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Sousa, João Miguel Gomes de. "Monte Carlo studies of phase transitions and adsorption : application to n-6 Lennard-Jones, C60 and zeolite systems." Doctoral thesis, Universidade de Aveiro, 2014. http://hdl.handle.net/10773/13897.

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Doutoramento em Física<br>The solid-fluid transition properties of the n - 6 Lennard-Jones system are studied by means of extensive free energy calculations. Different values of the parameter n which regulates the steepness of the short-range repulsive interaction are investigated. Furthermore, the free energies of the n < 12 systems are calculated using the n = 12 system as a reference. The method relies on a generalization of the multiple histogram method that combines independent canonical ensemble simulations performed with different Hamiltonians and computes the free energy differe

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Elisée, Eddy. "Towards in silico prediction of mutations related to antibiotic resistance." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS350.

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La résistance aux antibiotiques est une menace sérieuse pour la santé publique. En effet, si on ne change pas rapidement notre consommation excessive d'antibiotiques, la situation actuelle va se dégrader jusqu'à basculer dans une ère dite "post-antibiotique", dans laquelle plus aucun antibiotique ne sera efficace contre les infections microbiennes. Bien que ce phénomène de résistance apparaît naturellement, l'utilisation abusive d'antibiotiques accélère le processus. De plus, la présence de pathogènes multi-résistants neutralise l'effet des traitements existants et dans le cas de chirurgies co

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SUAREZ, BERTOA RICARDO. "Sustainable procedures in organic synthesis." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2009. http://hdl.handle.net/10281/7474.

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O-acyl-N-benzyllactamides are obtained in good yield by reaction of 4-benzyl-5-methyl-1,3-oxazolidine-2,4-diones with Grignards reagents and with lithium alkyls. Three alkanes and two ethers were oxidised with ozone in dichloromethane solution or in aqueous pH 3 suspension. Cyclodecane and cyclododecane were converted into the corresponding cycloalkanones. n-decane was converted into a mixture of isomeric n-decanones and carboxylic acids. An ester was formed from the ethers. Hence, one of the methylene groups of these substrates is generally converted into a carbonyl group. Some of these react

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Campos, Serrano Juan. "Modèles attractifs en astrophysique et biologie : points critiques et comportement en temps grand des solutions." Phd thesis, Université Paris Dauphine - Paris IX, 2012. http://tel.archives-ouvertes.fr/tel-00861568.

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Dans cette thèse, nous étudions l'ensemble des solutions d'équations aux dérivées partielles résultant de modèles d'astrophysique et de biologie. Nous répondons aux questions de l'existence, mais aussi nous essayons de décrire le comportement de certaines familles de solutions lorsque les paramètres varient. Tout d'abord, nous étudions deux problèmes issus de l'astrophysique, pour lesquels nous montrons l'existence d'ensembles particuliers de solutions dépendant d'un paramètre à l'aide de la méthode de réduction de Lyapunov-Schmidt. Ensuite un argument de perturbation et le théorème du Point x

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Roux, Raphaël. "Étude probabiliste de systèmes de particules en interaction : applications à la simulation moléculaire." Phd thesis, Université Paris-Est, 2010. http://tel.archives-ouvertes.fr/tel-00597479.

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Ce travail présente quelques résultats sur les systèmes de particules en interaction pour l'interprétation probabiliste des équations aux dérivées partielles, avec des applications à des questions de dynamique moléculaire et de chimie quantique. On présente notamment une méthode particulaire permettant d'analyser le processus de la force biaisante adaptative, utilisé en dynamique moléculaire pour le calcul de différences d'énergies libres. On étudie également la sensibilité de dynamiques stochastiques par rapport à un paramètre, en vue du calcul des forces dans l'approximation de Born-Oppenhei

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