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Dissertations / Theses on the topic 'Conformation of molecules'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Tedesco, Daniele <1984&gt. "Chiroptical properties of bioactive molecules: sensitivity to conformation and solvation." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6337/1/Tedesco_Daniele_tesi.pdf.

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Chiroptical spectroscopies play a fundamental role in pharmaceutical analysis for the stereochemical characterisation of bioactive molecules, due to the close relationship between chirality and optical activity and the increasing evidence of stereoselectivity in the pharmacological and toxicological profiles of chiral drugs. The correlation between chiroptical properties and absolute stereochemistry, however, requires the development of accurate and reliable theoretical models. The present thesis will report the application of theoretical chiroptical spectroscopies in the field of drug analysi

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2

Tedesco, Daniele <1984&gt. "Chiroptical properties of bioactive molecules: sensitivity to conformation and solvation." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6337/.

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Chiroptical spectroscopies play a fundamental role in pharmaceutical analysis for the stereochemical characterisation of bioactive molecules, due to the close relationship between chirality and optical activity and the increasing evidence of stereoselectivity in the pharmacological and toxicological profiles of chiral drugs. The correlation between chiroptical properties and absolute stereochemistry, however, requires the development of accurate and reliable theoretical models. The present thesis will report the application of theoretical chiroptical spectroscopies in the field of drug analysi

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3

Weber, Alexander. "Supramolecular organisation, conformation and electronic properties of porphyrin molecules on metal substrates." Thesis, University of British Columbia, 2007. http://hdl.handle.net/2429/201.

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The investigation and control of molecular properties is currently a dynamic research field. Here I present molecular level studies of porphyrin molecules adsorbed on metal surfaces via Low Temperature Scanning Tunneling Microscopy/Spectroscopy (STM/STS), supported by complementary X-ray absorption experiments. Intermolecular and molecule-surface interactions of tetrapyrdil porphyrin (TPyP) on Ag(111) and Cu(111) were investigated. TPyP self-assembles on Ag(111) over a wide sample temperature range into large, highly-ordered 2D chiral domains. By contrast, adsorption of TPyP on the more reacti

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4

Sandin, Sara. "Cryo-electron tomography of individual protein molecules /." Stockholm, 2005. http://diss.kib.ki.se/2005/91-7140-462-7/.

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5

Back, Kevin. "The crystallisation of conformationally flexible molecules." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/the-crystallisation-of-conformationally-flexible-molecules(e00131ab-f91f-4bc9-902b-421e4d70fd74).html.

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Crystallising large, flexible molecules, which are becoming more common in pharmaceutical development, often presents significant challenges for chemists and particle scientists. These difficulties are sometimes attributed to the flexibility of the molecule, and the existence of multiple conformers in solution. Structurally related impurities, frequently present when crystallising these materials, can also impact on growth and habit, and both these aspects are considered in this thesis. This work considers two pharmaceutical compounds, a relatively small but nonetheless flexible molecule, ethe

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6

Clark, Jenny. "Intermolecular interactions in π-conjugated molecules : optical probes of chain conformation". Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597713.

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A study of interactions between molecules of the same material was performed on a model polymer system. Regio-regular poly(3-hexylthiophene) (P3HT) self-organises into two-dimensional π-stacked lamellar structures. Although the chains pack at a distance of only 3.8Å, the resonant coulomb interaction between nearest-neighbour molecules is small, owing to large average conjugation lengths within the lamellae. When the resonant coulomb (or excitonic) interaction is smaller than the vibrational relaxation energy, the excitation is localised on a single molecule and the coupling is termed <i>weak.

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7

Zhang, Fang. "The regulation of conformation and binding kinetics of integrin alphaLbeta2." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/24678.

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Thesis (M. S.)--Biomedical Engineering, Georgia Institute of Technology, 2008.<br>Committee Chair: Zhu, Cheng; Committee Member: Babensee , Julia; Committee Member: Garcia, Andres; Committee Member: McIntire, Larry; Committee Member: Selvaraj, Periasamy; Committee Member: Springer, Timothy

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8

Лопаткін, Юрій Михайлович, Юрий Михайлович Лопаткин, Yurii Mykhailovych Lopatkin, et al. "Biphenyl Molecules as Elements of Nanoelectronics in the Electric Field." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35480.

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This paper presents the results of investigations of the influence of the longitudinal and transverse electric field on the potential surface, the dipole moment and electronic spectra of the substituted biphenyl molecules that are offered for the role of the elements of nanoelectronics. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35480

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9

Nanjunda, Rupesh K. "Sequence-Specific and Conformation-Specific Targeting of Duplex and Quadruplex DNA Grooves with Small Molecules." Digital Archive @ GSU, 2010. http://digitalarchive.gsu.edu/chemistry_diss/47.

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Small molecule mediated chemical intervention of biological processes using nucleic acid targets has proven extremely successful and is continually providing exciting new avenues for the development of anti-cancer agents and molecular probes. Among the alternative DNA confrormations, G-quadruplexes has certainly garnered much recognition due to increase in evidences supporting their involvement in diverse biological process. The grooves of the quadruplexes offer an alternate recognition site for ligand interactions with potentially higher selectivity than the traditional terminal stacking si

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10

NGADI, LEON. "Synthese de mono et bis-acridinones-9 et thio-9 acridinones substituees en position 1 : analyse conformationnelle et etude de proprietes antimicrobiennes de molecules temoins." Aix-Marseille 2, 1989. http://www.theses.fr/1989AIX22970.

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11

Lapp, Alain. "Synthese, conformation et interactions de molecules lineaires et ramifiees de polydimethylsiloxane : mise en evidence de lois d'universalite." Université Louis Pasteur (Strasbourg) (1971-2008), 1987. http://www.theses.fr/1987STR13108.

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Synthese du polydimethylsiloxane etudie et etude de l'hydrosilation se produisant au cours de la reticulation en solution semidiluee, relation entre la longueur de correlation et la concentration. Interactions a trois corps dans le styrene, solvant theta du pdmsi

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12

Borgogno, Andrea. "Chiral discrimimation and structural analysis of organic molecules by nmr in oriented polypeptide solutions: a computational investigation." Doctoral thesis, Università degli studi di Padova, 2012. http://hdl.handle.net/11577/3422960.

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NMR spectroscopy in liquid crystal solutions of polypeptides has been used for almost two decades, and has been shown to be a useful technique for the structure determination and the chiral discrimination of organic solutes. However the underlying mechanism remains largely unknown and there are several open questions. They concern the nature of the forces which control the anisotropic distribution of solutes: are there specific interactions, like hydrogen bonds, which involve selected chemical groups? Also the effects of co-solvent and temperature are scarcely understood: do they control the p

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13

Bernard, Ayanna Malene. "Molecular modeling of poly(2-ethyl-2-oxazoline)." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/24793.

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Thesis (Ph.D.)--Chemical Engineering, Georgia Institute of Technology, 2009.<br>Committee Chair: Peter Ludovice; Committee Member: Amyn Teja; Committee Member: Arthur Ragauskas; Committee Member: William Koros; Committee Member: Yulin Deng.

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14

Ecker, Christof. "Conformations of single polymer chains on surfaces." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2005. http://dx.doi.org/10.18452/15324.

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In dieser Arbeit wurden auf Substratoberflächen adsorbierte Polymermoleküle mit Rasterkraftmikroskopie (RKM) untersucht. Dabei war die Form der Moleküle (Konformation) von besonderem Interesse. Sie ist von zentralerer Bedeutung in der Polymerphysik und wird üblicherweise in Lösung und mit Streumethoden untersucht. Polymerkonformationen auf Oberflächen sind heutzutage noch wenig untersucht. Üblicherweise wird das Verhalten nach dem so genannten Wormlike-Chain Modell angenommen. Es basiert auf der Annahme, dass die Kettenbiegung nur aus thermischen Fluktuationen resultiert, so dass sich

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15

Scarbath-Evers, Laura Katharina [Verfasser], Daniel [Gutachter] Sebastiani, and Arthur [Gutachter] Ernst. "Conformation and packing structure of conjugated molecules under external constraints : from solvated proteins to reconstructed surfaces / Laura Katharina Scarbath-Evers ; Gutachter: Daniel Sebastiani, Arthur Ernst." Halle (Saale) : Universitäts- und Landesbibliothek Sachsen-Anhalt, 2019. http://d-nb.info/1210727331/34.

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16

Di, Pietro Maria Enrica. "RMN dans différents solvants partiellement orientés : pour la détermination de la structure, l’ordre et la conformation de molécules organiques." Thesis, Paris 11, 2013. http://www.theses.fr/2013PA112309/document.

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La spectroscopie RMN alliée à l’utilisation de solvants cristal-liquide fortement et faiblement orientants est une stratégie efficace pour élucider les structures et distributions conformationnelles de petites molécules organiques rigides et flexibles en solution, et déterminer les ordres orientationnel et positionnel des solutés comme des solvants orientés. Dans une première partie, afin d’explorer les différentes contributions aux couplages dipolaires d’un soluté donné, la très faible amplitude de l’ordre orientationnel d’une molécule quasi-sphérique, le tetramethylallène, dissoute dans un n

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17

Héliou, Amélie. "Molecular conformations and game theory." Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLX033/document.

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Les protéines et acides ribonucléiques sont les principaux acteurs de nombreux processus cellulaires.Comprendre leurs fonctions, structures et interactions est un challenge important.Les méthodes expérimentales fournissent des informations sur la structure et la dynamique des molécules.Cependant les méthodes expérimentales sont limitées par le nombre de molécules qu'elles peuvent observer et les moyens qu'elles requièrent.Les méthodes de prédiction permettent d'obtenir des informations structurelles de façon quasi-automatique.Pour s'assurer de leur fiabilité, elles sont testées sur des données

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18

Kowerko, Danny. "Dynamic Processes in Functionalised Perylene Bisimide Molecules, Semiconductor Nanocrystals and Assemblies." Doctoral thesis, Universitätsbibliothek Chemnitz, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-64194.

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Funktionalisierte organische Perylenbisimidfarbstoffe (PBI) und aus Cadmiumselenid bestehende Halbleiternanokristalle werden hinsichtlich physikalischer sowie chemischer Wechselwirkungsprozesse miteinander und mit ihrer Umgebung mittels zeitaufgelöster optischer Spektroskopie untersucht. Im Mittelpunkt der Studien an diesem organisch/anorganischen Modellsystem nanoskopischer Größe steht die Aggregatbildungskinetik und die Identifikation und Quantifizierung von Transferpozessen. Die Anbindung der gut löslichen PBI-Farbstoffe an die Oberfläche solcher Halbleiternanokristalle mittels spezieller A

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19

Ghassemizadeh, Reyhaneh [Verfasser], and Michael [Akademischer Betreuer] Walter. "Ab initio study on molecular charge transport and conformational analysis of organic molecules." Freiburg : Universität, 2019. http://d-nb.info/1190560429/34.

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20

Teo, Chuan-Tze. "Conformation and reactivity in molecular modelling." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615977.

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21

Hogg, John Kirtley. "Conformation of metal chelates." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.259482.

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22

Hosia, Waltteri. "Molecular mechanisms in amyloid fibril formation /." Stockholm, 2004. http://diss.kib.ki.se/2004/91-7349-976-5.

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23

Warrell, Rachel Marie. "Synthetic and Conformational Studies in Molecular Encapsulation with a Twisted Molecular Basket Complexing Organophosphorus Molecules and Fentanyl Analogues." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1502899516087168.

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24

Oakes, Graham H. "Acyclic conformational control & stereocontrol." Thesis, University of Liverpool, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.272798.

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25

Chen, Wei. "Molecular dynamics simulations of binding, unfolding, and global conformational changes of signaling and adhesion molecules." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/28118.

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Thesis (M. S.)--Mechanical Engineering, Georgia Institute of Technology, 2009.<br>Committee Chair: Zhu, Cheng; Committee Member: Harvey, Stephen; Committee Member: Hud, Nicholas; Committee Member: Zamir, Evan; Committee Member: Zhu, Ting.

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26

Dickinson, John Andrew. "Electronic spectroscopy and conformations of aromatic systems." Thesis, University of Oxford, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.363668.

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27

Wang, Cheuk-san 1971. "Determining molecular conformation from distance or density data." Thesis, Massachusetts Institute of Technology, 2000. http://hdl.handle.net/1721.1/16736.

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Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 2000.<br>Includes bibliographical references (p. 126-130).<br>This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>The determination of molecular structures is of growing importance in modern chemistry and biology. This thesis presents two practical, systematic algorithms for two structure determination problems. Both algorithms are branch-and-bound techniques adapted to their respective dom

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28

Boyd, Kenneth G. "The synthesis and conformational analysis of biological molecules." Thesis, University of Edinburgh, 1992. http://hdl.handle.net/1842/12536.

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This thesis discusses the synthesis and structural analysis of molecules pertinent to current problems in the areas of biosynthesis, structure activity relationships and cell biology. Chapter one investigates the structure of an N-terminal blocked derivative of methionine <SUP>5 </SUP>enkephalin, in DMSO solution, using single and two dimensional nmr techniques. Analysis of the data using standard methods indicates the formation of a type I' beta turn centered around the two glycine residues. Chapter two deals with the development and optimisation of a synthesis of D,L tyrosine which is suitab

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29

Phillips, Stephen Christopher. "Computer simulation of conformational change in biological molecules." Thesis, University of Southampton, 2015. https://eprints.soton.ac.uk/373628/.

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A new method for modifying the course of a molecular dynamics computer simulation is presented. Digitally Filtered Molecular Dynamics (DFMD) applies the well-established theory of digital filters to molecular dynamics simulations, enabling atomic motion to be enhanced or suppressed in a selective manner solely on the basis of frequency. The basic theory of digital filters and its application to molecular dynamics simulations is presented, together with the application of DFMD to the simple systems of single molecules of water and butane. The extension of the basic theory to the condensed phase

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30

Zhang, Yiqun. "Stereochemistry of small molecules: Configurational and conformational control." Diss., Virginia Tech, 2007. http://hdl.handle.net/10919/26535.

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Stereochemistry is important aspect of chemistry that customarily includes the study of the relative spatial arrangement of atoms within molecules (static stereochemistry), and the study of the stereochemical requirements and outcomes of chemical reactions (dynamic stereochemistry). These two branches complement each other in modern stereochemistry. Chiral organometallics feature prominently in organic synthesis as reactive intermediates. The possibility of exploring their stereochemistry in synthesis is associated with the configurational stability of the metal-bearing stereogenic center. We

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31

Belhekar, A. A. "Conformational and hydrogen bonding behavior of complex molecules." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 1990. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2989.

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32

De, Silva D. S. M. "Crystallization and molecular conformation of long chain N alkanes." Thesis, University of Sheffield, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.246907.

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33

Dauber-Osguthorpe, Pnina. "Conformation and internal motion of polypeptides : molecular dynamics simulations." Thesis, University of Bath, 1990. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.252972.

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34

Arastu, Rukhsana. "Conformational changes in protein molecule at interfaces." Thesis, Imperial College London, 1988. http://hdl.handle.net/10044/1/46941.

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35

Supady, Adriana [Verfasser]. "Exploring Molecular Conformational Space / Adriana Supady." Berlin : Freie Universität Berlin, 2016. http://d-nb.info/1114138150/34.

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36

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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37

Sun, Frank Chen Sheiko Sergei. "Molecular visualization of brush-like macromolecules on surfaces molecular conformation and spreading dynamics /." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2007. http://dc.lib.unc.edu/u?/etd,1178.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2007.<br>Title from electronic title page (viewed Mar. 27, 2008). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Curriculum in Applied and Materials Sciences." Discipline: Applied and Materials Sciences; Department/School: Applied and Materials Sciences.

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38

Feng, Xiaolong. "Estimating molecular conformations by solid-state NMR spectroscopy /." Stockholm : Eigenverl, 1998. http://www.gbv.de/dms/goettingen/265942721.pdf.

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39

Nasedkin, Alexandr. "Tracing Molecular Conformations by X-ray Solution Scattering." Doctoral thesis, Uppsala universitet, Fysikalisk kemi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-230563.

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In the present work the refinement of X-ray data have been used to solve different scientific problems, namely drug localization in the liposome wall, reaction kinetics of the small molecule upon excitation and resolving an ensemble of protein structures at different temperatures. The common approach included collection of X-ray scattering patterns, modelling of the system of interest in atomic level and fitting computed results to experimental data. Employed fitting algorithms varied depends on the application ranging from inverse matrix calculations to the genetic algorithm for complex tasks

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40

Kumar, Pravir [Verfasser]. "Conformational variability of MHC class I molecules / Pravin Kumar." Berlin : Freie Universität Berlin, 2010. http://d-nb.info/1024006239/34.

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41

Readshaw, S. A. "The conformational analysis of cyclic molecules by NMR spectroscopy." Thesis, University of Nottingham, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378941.

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42

Swarbrick, James David. "Conformational studies of medium-sized molecules by NMR spectroscopy." Thesis, University of Newcastle Upon Tyne, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.337191.

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43

Wang, Cheuk-san 1971. "An efficient algorithm for conformational search of macrocyclic molecules." Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/35022.

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Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 1995.<br>Includes bibliographical references (p. 45-47).<br>by Cheuk-san (Edward) Wang.<br>M.S.

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44

Grail, Barry Mark. "Molecular recognition of peptides." Thesis, Bangor University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.248898.

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45

Täuber, Daniela, Katrin Radscheit, Rafael Camacho, Ivan Scheblykin, and Borczyskowski Christian von. "Guest molecule diffusion and conformation influenced by local liquid crystal structure." Diffusion fundamentals 20 (2013) 103, S. 1-2, 2013. https://ul.qucosa.de/id/qucosa%3A13692.

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46

Täuber, Daniela, Katrin Radscheit, Rafael Camacho, Ivan Scheblykin, and Borczyskowski Christian von. "Guest molecule diffusion and conformation influenced by local liquid crystal structure." Universitätsbibliothek Leipzig, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-183950.

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47

Mark, Pekka. "Molecular dynamics studies of water and biomolecules /." Stockholm, 2002. http://diss.kib.ki.se/2002/91-7349-251-5.

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48

Li, Weixing <1988&gt. "Conformational equilibria, non-covalent interactions and large amplitude motions in molecules and small molecular clusters revealed by rotational spectroscopy." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2018. http://amsdottorato.unibo.it/8305/1/dottorato-Weixing_Li.pdf.

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In this dissertation, the introduction of the basic knowledge of microwave spectroscopy including the fundamental theory of the rotational spectroscopy and the experimental techniques was reviewed firstly. Then the work that I have performed during my PhD career is discussed. Pulsed-jet Fourier transform microwave (PJ-FTMW) spectroscopy has been used to study the monomers, and the bimolecular clusters formed with hydrogen bond or weakly non-covalent bonds. Difluoromethane and water oligomers have been studied by Chirped-Pulse Fourier transform microwave (CP-FTMW) spectroscopy. The spectroscop

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49

Phillips, Jonathan James. "Conformational dynamics of the molecular chaperone HSP90." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612814.

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50

Bhardwaj, Shweta. "Interplay between chromatin conformation and transcription in eukaryotes." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:7395c490-a296-48e8-b8ca-afd785d516b0.

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The three-dimensional organization of the genome is important for various processes such as transcription, replication, and repair. Several studies have shown that the genome is organized into long-range and short-range chromatin loops. Gene loops represent a short-range chromatin loop, synonymous with the juxtaposition of promoter and terminator regions of a gene. In Chapter III, I investigate the mechanism of gene-loop formation in a constitutively expressed gene, mouse serum albumin (Alb). The Alb locus appears to exist in a clover-leaf structure, with the promoter in close physical proximi

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