Log in

Relevant bibliographies by topics / Molecular modeling study / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Molecular modeling study.

Dissertations / Theses on the topic 'Molecular modeling study'

Author: Grafiati

Published: 6 June 2025

Last updated: 25 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 dissertations / theses for your research on the topic 'Molecular modeling study.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Nakkiew, Pichaya. "Synthesis and molecular modeling study of dolastatin 11 analogues." Diss., The University of Arizona, 2000. http://hdl.handle.net/10150/284265.

Full text

Abstract:

Nine analogues of dolastatin 11, a potent antineoplastic agent from an Indian Ocean sea hare which interferes with microfilaments, were synthesized, including two natural ones. Although none of these analogues showed stronger activity than dolastatin 11, their syntheses gave better understanding of the structure-activity relationships for dolastatin 11 as described below. The complete lack of activity of the hydroxy acid obtained by hydrolysis of dolastatin 11 showed that the 30-membered ring may be necessary for activity. The high activity of the 3- and 7-nor derivatives showed that the 3- an

APA, Harvard, Vancouver, ISO, and other styles

2

Zhang, Mo. "Geopolymer, Next Generation Sustainable Cementitious Material − Synthesis, Characterization and Modeling." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/455.

Full text

Abstract:

Geopolymers have received increasing attention as a promising sustainable alternative to ordinary Portland cement (OPC). However, the relationship among the synthesis, geopolymerization process, microstructures, molecular strucutres and mechanical properties of geopolymers remains poorly understood. To fill this knowledge gap, this dissertation focuses on the correlation of chemical composition-reaction kinetics-microstructure-mechanical properties of geopolymers. This study also sheds light on the durability, environmental impact and engineering applications of geopolymers from practical pers

APA, Harvard, Vancouver, ISO, and other styles

3

Vilona, Debora. "Organo-Polyoxometalates for acid catalysis : a combined experimental/modeling study." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSE1190/document.

Full text

Abstract:

Les Polyoxométallates (POMs) sont des nano-molécules anioniques faites par des métaux fortement oxydés et d'oxygène, dont la structure est facilement contrôlée en changeant les conditions synthétiques. Les POMs simples sont utilisés dans des processus industriels comme catalyseurs acides de Brønsted ou comme oxydants. Pour concevoir des nouvelles structures hybrides catalytiques pour la catalyse acide asymétrique (enzymes artificielles), façon Brønsted, nous avons fonctionnalisé le POM (P2W15V3O62)9- avec des ligands organiques (amides et urées). Des études pour comprendre comment le POM influ

APA, Harvard, Vancouver, ISO, and other styles

4

Govaerts, Cédric. "Study of the activation mechanisms of G protein-coupled receptors using molecular modeling." Doctoral thesis, Universite Libre de Bruxelles, 2001. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/211640.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Guo, Guanlun. "Stereo-selective binding of enantiomeric ligands in PPAR[gamma] : a molecular modeling study." HKBU Institutional Repository, 2013. http://repository.hkbu.edu.hk/etd_ra/1516.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Paul, Kristian W. "Molecular modeling study of sulfate and phosphate adsorption at the mineral-water interface." Access to citation, abstract and download form provided by ProQuest Information and Learning Company; downloadable PDF file, 223 p, 2009. http://proquest.umi.com/pqdweb?did=1654487581&sid=3&Fmt=2&clientId=8331&RQT=309&VName=PQD.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Okyay, Çağla. "Experimental study and molecular dynamics (MD) modeling of a nucleic acid in nano-confinement." Electronic Thesis or Diss., université Paris-Saclay, 2024. https://www.biblio.univ-evry.fr/theses/2024/2024UPASF063.pdf.

Full text

Abstract:

La technologie des nanopores s'est imposée comme un outil puissant pour étudier le transport biomoléculaire, en particulier pour la translocation et le dézippage des molécules d'ADN. Les études expérimentales ont montré la capacité des nanopores de l'α-hémolysine (αHL) à distinguer différentes séquences et orientations d'ADN. Cependant, les résultats expérimentaux fournissent principalement des informations sur le courant bloqué et le temps de translocation, laissant les détails au niveau moléculaire du processus de dézippage inexplorés. Bien que les simulations de dynamique moléculaire tout-a

APA, Harvard, Vancouver, ISO, and other styles

8

Yin, Hong. "Kriging model approach to modeling study on relationship between molecular quantitative structures and chemical properties." HKBU Institutional Repository, 2005. http://repository.hkbu.edu.hk/etd_ra/598.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Franco, Luís Fernando Mercier. "Study on the thermodynamics of bovine serum albumin aqueous solutions: experiments, modeling and molecular simulations." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/3/3137/tde-14072016-140814/.

Full text

Abstract:

The interaction between two proteins into salt aqueous solutions is investigated throughout this thesis. Experiments, modeling and molecular simulations were carried out to get a better understanding of the phenomenon. Bovine serum albumin was used as a model protein. An analytical expression for the structure factor for globular proteins in aqueous solution is presented in this work. This expression was obtained considering an intermolecular potential given by the sum of a hard core, a van der Waals attractive and a screened Coulomb contribution. Experimental data of Small Angle X-Ray Scatter

APA, Harvard, Vancouver, ISO, and other styles

10

Wang, Yanbin. "Molecular Modeling Study of Oxidative Degradation of Polyperfluoroethers Catalyzed by Iron Fluoride Surfaces : An Extended Hückel Theory Approach." Thesis, University of North Texas, 1995. https://digital.library.unt.edu/ark:/67531/metadc278315/.

Full text

Abstract:

Extended Hückel methods are known to be a useful tool in understanding surface phenomena. Important quantities about atoms and chemical bonds can be obtained from this computationally simple method, although caution must be exercised in interpreting the results. Application of Extended Hückel calculations to large metal clusters reveals the role of d orbitals in solids. Basic ideas of constructing model compounds have been developed. Several model systems for surface chemisorption processes are constructed in order to understand the surface catalyzed oxidative degradation of polyperfluoroether

APA, Harvard, Vancouver, ISO, and other styles

11

Nyman, Elin. "Hierarchical modeling of diabetes : a pilot study." Thesis, Biotechnology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19076.

Full text

Abstract:

<p>In type 2 diabetes the concentration of glucose in the blood is increased, and tissues like fat and musclebecome less sensitive to insulin. These two phenomena are interrelated, but since the glucose-insulininterplay is highly complex, many aspects are still not understood. Here, a model-based approachmight help. Nevertheless, also a model-based approach has a limited impact, unless models for thesub-systems can be combined into a model for the whole-body regulation. Such a multi-level,module-based model is referred to as a hierarchical model, and this thesis is a proof-of-principle studyfo

APA, Harvard, Vancouver, ISO, and other styles

12

Marcos, Benteo Enrique. "Molecular Modeling of Enzymes. Application to the Study of Phosphoryl Transfer Reactions and the Dynamics-Function Relationship." Doctoral thesis, Universitat de Barcelona, 2012. http://hdl.handle.net/10803/53594.

Full text

Abstract:

Enzymes are the most proficient catalysts that evolution has developed to assist the chemical reactions that make life possible. By means of molecular simulations the present thesis addresses three aspects of fundamental importance for the enzymatic function: reactivity, dynamics and thermostability. The reactivity studies focuses on phosphoryl transfer reactions, which are involved in a broad range of biological processes. We have studied intermediate pentacoordinated species (phosphoranes) being formed in the course of a nucleophilic substitution at phosphorus with quantum mechanical meth

APA, Harvard, Vancouver, ISO, and other styles

13

Sousa, dos Santos Aretuza. "Molecular cytogenetics and phylogenetic modeling to study chromosome evolution in the araceae and sex chromosomes in the cucurbitaceae." Diss., Ludwig-Maximilians-Universität München, 2014. http://nbn-resolving.de/urn:nbn:de:bvb:19-174017.

Full text

Abstract:

This study involved the combination of molecular-cytogenetic data and phylogenetic approaches to infer pathways by which chromosome numbers and sizes may have changed during the course of evolution. The two systems for which I generated new data are the monocot plant family Araceae and Coccinia, a genus of Cucurbitaceae. Araceae have about 3800 species in 118 genera, and chromosome numbers range from 2n = 168 to 2n = 8, the latter the lowest number so far and newly reported in my study. The small genus Coccinia includes C. grandis, with the largest known Y chromosome in plants, as documented i

APA, Harvard, Vancouver, ISO, and other styles

14

BIANCO, GIULIA. "Structure-based approaches applied to the study of pharmaceutical relevant targets." Doctoral thesis, Università degli Studi di Cagliari, 2016. http://hdl.handle.net/11584/266709.

Full text

Abstract:

Computer Aided Drug Design/Discovery methods became complementary to traditional and modern drug discovery approaches. Indeed CADD is useful to improve and speed up the detection and the optimization of bioactive molecules. The present study is focused on the application of structure-based approaches to the study of pharmaceutical relevant targets. The introduction provides a quick overview on the fundamentals of computational chemistry and structure-based methods, while in the successive chapters the main targets investigated through these methods are treated. In particular we focused our att

APA, Harvard, Vancouver, ISO, and other styles

15

Pertsovskaya, Inna. "Modeling cytokine signaling pathways for the study of autoimmune disease." Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/146292.

Full text

Abstract:

Systems Biology opens new frontiers in the studies of complex diseases such as Multiple Sclerosis (MS). The questions that couldn’t be addressed before due to lack of understanding and methodological base, such as the molecular mechanism of action of many drugs on the signaling pathways, were resolved using new Systems Biology vision of nature. Signaling pathways have dual biological and mathematical nature. Modern Systems Biology developed various methods to model signaling pathways and predict their behavior in different conditions. This dissertation is focused on some of the key molecular

APA, Harvard, Vancouver, ISO, and other styles

16

Mishra, Dipu Kumar. "Some novel transition metal complexes of polydentate ligands: synthesis, physico-chemical characterization and DNA Interaction study." Thesis, University of North Bengal, 2021. http://ir.nbu.ac.in/handle/123456789/4759.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Harrington, Bruce Allan. "Tube polymers derived from potassium(2)copper silicon(4)oxygen(10) and a molecular modeling study of hypothetical tube structures." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1054644360.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Thapa, Keshab Bahadur. "An Investigation of the Mechanical Properties of Swelling Clays and Clay-Kerogen Interactions in Oil Shale: A Molecular Modeling and Experimental Study." Diss., North Dakota State University, 2020. https://hdl.handle.net/10365/31719.

Full text

Abstract:

This work provides an insight into how the molecular interactions influence macroscale properties of two materials: swelling clay and oil shale. Swelling clays cause enormous damage to infrastructure: buildings, roads, and bridges. Understanding the mechanisms are essential to prevent the detrimental effects and use of these clays for engineering applications. Our group studied the effect of fluid polarity on sodium montmorillonite (Na-MMT) swelling clay mineral using molecular modeling and experiments for bridging the molecular level behavior with the microstructure, swelling pressure, permea

APA, Harvard, Vancouver, ISO, and other styles

19

Pradhan, Shashindra Man. "An Investigation of Mechanics of Collagen and Fibril in Bone and Interactions in Swelling Clays: A Molecular and Multiscale Modeling Study." Diss., North Dakota State University, 2012. https://hdl.handle.net/10365/26747.

Full text

Abstract:

A fundamental study of the mechanics at the molecular scale and bridging it to the continuum level through multiscale modeling is the focus of this work. This work investigates how the material properties of nanoscale systems are influenced by the nonbonded interactions and molecular conformations. The molecular model is then bridged with the finite element model to link mechanics at nanoscale with the continuum scale. This work provides an unprecedented insight into how the interactions at the molecular scale influence mechanical properties at higher scales. Two materials are considered for t

APA, Harvard, Vancouver, ISO, and other styles

20

GIANI, TAGLIABUE SARA. "Computational approaches to study binding of xenobiotic molecules to receptors." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2019. http://hdl.handle.net/10281/241321.

Full text

Abstract:

La tossicologia in senso ampio è lo studio degli effetti collaterali di farmaci o altri composti sui sistemi viventi. Le domande che questa disciplina si pone includono quali composti sono tossici, come e perché manifestano tossicità, e come questa tossicità possa essere predetta, trattata e prevenuta. Alcuni effetti di tossicità sono mediati da recettori, ossia il tossico lega un recettore che scatena una risposta cellulare. Le modificazioni, indotte dal ligando, delle proprietà chimico-fisiche o conformazionali del recettore possono innescare processi trascrizionali o cascate di trasduzione

APA, Harvard, Vancouver, ISO, and other styles

21

Hamou, Mohamed. "Evaluation of the reverse flow reactor concept for the homogeneous molecular catalysis and case study of methyl oleate metathesis." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSE1122.

Full text

Abstract:

Le réacteur à inversion de flux pour retenir et recycler la chaleur est une technologie efficace qui intègre la réaction chimique et la réutilisation de la chaleur dégagée lors de la réaction. Cette technologie a été considérablement commercialisée et industrialisée, vue l'amélioration de la productivité du réacteur et vue l'intensification du procédé qu'elle offrirait. Par analogie chaleur-matière, il a été voulu, par l'actuel travail de doctorat, évaluer la technologie d'inversion de flux et la combinaison de la réaction chimique et de la séparation et la rétention du catalyseur (matière) da

APA, Harvard, Vancouver, ISO, and other styles

22

Gebus, Adrien. "From lipid-mediated molecular interactions to a synergistic antimicrobial activity : a study of PGLa and magainin 2 amphipathic peptides using NMR spectroscopy and in silico molecular dynamics simulations." Electronic Thesis or Diss., Strasbourg, 2024. http://www.theses.fr/2024STRAF017.

Full text

Abstract:

PGLa et magainin 2 sont deux peptides amphiphiles, avec une activité antimicrobienne synergique. Nous avons étudié la structure et la dynamique de ces peptides, ainsi que leurs interactions avec les membranes. Par spectroscopie RMN en phase solide et liquide nous avons obtenu des informations sur la structure de PGLa dans un environnement hydrophobe.Un modèle 3D de PGLa en micelles a été construit, et différentes populations de PGLa en bicouche lipidique on été identifiées. Des simulations de MD ont permis d'étudier l'interaction de PGLa et magainin 2 entre eux et avec avec la membrane. Nous e

APA, Harvard, Vancouver, ISO, and other styles

23

Sharma, R. "Study of glycosyltransferases and other stress-related proteins encoded in chickpea genome and analysis of their structures and functions using molecular modeling and docking." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2014. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/1989.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Asthana, Abhishek. "Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds." BYU ScholarsArchive, 2012. https://scholarsarchive.byu.edu/etd/3389.

Full text

Abstract:

The present work demonstrates the application of molecular simulations (MD) in two different areas: proton transport in bulk water and estimation of the dipole moment of polar organic compounds. In both areas, relatively few successful and robust methodologies exist. In the first part, a new polarizable water model is developed for MD simulations of the proton transport process. The model was parametrized from a combination of quantum chemical calculations and experimental water properties. The model was implemented in MD simulation studies of liquid water at room temperature, as well as with

APA, Harvard, Vancouver, ISO, and other styles

25

Santos, Aretuza Sousa dos [Verfasser], and Susanne [Akademischer Betreuer] Renner. "Molecular cytogenetics and phylogenetic modeling to study chromosome evolution in the araceae and sex chromosomes in the cucurbitaceae / Aretuza Sousa dos Santos. Betreuer: Susanne Renner." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2014. http://d-nb.info/1059351285/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Parra, Katherine Cristina. "Combination of the Computational Methods: Molecular dynamics, Homology Modeling and Docking to Design Novel Inhibitors and study Structural Changes in Target Proteins for Current Diseases." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5093.

Full text

Abstract:

In this thesis, molecular dynamics simulations, molecular docking, and homology modeling methods have been used in combination to design possible inhibitors as well as to study the structural changes and function of target proteins related to diseases that today are in the spotlight of drug discovery. The inwardly rectifying potassium (Kir) channels constitute the first target in this study; they are involved in cardiac problems. On the other hand, tensin, a promising target in cancer research, is the second target studied here. The first chapter includes a brief update on computational method

APA, Harvard, Vancouver, ISO, and other styles

27

Ostroumov, Alexey. "Molecular, functional and modeling study of cystic fibrosis transmembrane conductance regulator (CFTR) modulation of chloride homeostasis in the rat lumbar spinal cord during postnatal development." Doctoral thesis, SISSA, 2010. http://hdl.handle.net/20.500.11767/4145.

Full text

Abstract:

In the mature central nervous system (CNS) GABA and glycine are the major inhibitory neurotransmitters. They act via shunting incoming excitatory currents and via moving the membrane potential away from the action potential threshold. However, during development, the action of GABA or glycine can be depolarizing and become even excitatory. This phenomenon plays a significant role in the maturation of the CNS, including neuronal migration and growth, synapse formation and plasticity of GABA synapses (Ben-Ari, 2002). Since synaptic inhibition operate mainly through Cl- fluxes, developmental regu

APA, Harvard, Vancouver, ISO, and other styles

28

Hwang, William. "Droplet interface bilayers for the study of membrane proteins." Thesis, University of Oxford, 2008. http://ora.ox.ac.uk/objects/uuid:0ba680ba-75f1-4cd9-9600-3e251b948a3d.

Full text

Abstract:

Aqueous droplets submerged in an oil-lipid mixture become enclosed by a lipid monolayer. The droplets can be connected to form robust networks of droplet interface bilayers (DIBs) with functions such as a biobattery and a light sensor. The discovery and characterization of an engineered nanopore with diode-like properties is enabling the construction of DIB networks capable of biochemical computing. Moreover, DIB networks might be used as model systems for the study of membrane-based biological phenomena. We develop and experimentally validate an electrical modeling approach for DIB networks.

APA, Harvard, Vancouver, ISO, and other styles

29

Galdun, John P. "A MECHANISTIC STUDY OF AN iPSC MODEL FOR LEIGH’S DISEASE CAUSED BY MtDNA MUTATAION (8993 T>G)." VCU Scholars Compass, 2016. http://scholarscompass.vcu.edu/etd/4411.

Full text

Abstract:

Mitochondrial diseases encompass a broad range of devastating disorders that typically affect tissues with high-energy requirements. These disorders have been difficult to diagnose and research because of the complexity of mitochondrial genetics, and the large variability seen among patient populations. We have devised and carried out a mechanistic study to generate a cell based model for Leigh’s disease caused by mitochondrial DNA mutation 8993 T>G. Leigh’s disease is a multi-organ system disorder that depends heavily on the mutation burden seen within various tissues. Using new reprogramming

APA, Harvard, Vancouver, ISO, and other styles

30

Pinho, Jean Marcel Rodrigues. "Mapeamento dos subsítios de α-amilase de Xanthomonas axonopodis pv citri envolvidos na interação com o substrato." Universidade de São Paulo, 2004. http://www.teses.usp.br/teses/disponiveis/46/46131/tde-02092016-165134/.

Full text

Abstract:

Mapeamento dos subsítios de α-amilase de Xanthomonas axonopodis pv. Citri envolvidos na interação com o substrato A família das enzimas α-amilases é um modelo experimental interessante para o estudo das interações entre os aminoácidos e seus ligantes, já que estas enzimas apresentam especificidade variável, são frequentemente alvos de estudos por mutagênese e há estruturas cristalinas disponíveis para alguns membros da família. A proposta deste trabalho foi o mapear subsítios da α-amilase de Xanthomonas axonopodis pv. citri (AXA) envolvidos na interação com substratos, através

APA, Harvard, Vancouver, ISO, and other styles

31

Singh, Vidisha. "Integrative analysis and modeling of molecular pathways dysregulated in rheumatoid arthritis Computational systems biology approach for the study of rheumatoid arthritis: from a molecular map to a dynamical model RA-map: building a state-of-the-art interactive knowledge base for rheumatoid arthritis Automated inference of Boolean models from molecular interaction maps using CaSQ." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASL039.

Full text

Abstract:

La polyarthrite rhumatoïde (PR) est unemaladie auto-immune complexe qui entraîne uneinflammation synoviale et une hyperplasie pouvantprovoquer une érosion osseuse et une destruction ducartilage dans les articulations. L'étiologie de la PR restepartiellement inconnue, mais elle implique de multiplescascades de signalisation croisées et l'expression demédiateurs pro-inflammatoires. Dans la première partie demon projet de doctorat, nous présentons un effortsystématique pour construire une base de connaissancessur la PR, entièrement annotée et validée par des experts.Cette carte de la PR illustre

APA, Harvard, Vancouver, ISO, and other styles

32

Jimenez, Maria Carolina Sarti. "Estudos biofísicos, estruturais e imunológicos de proteínas recombinantes correspondentes a antígenos de superfície de merozoítas de Plasmodium vivax." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/9/9136/tde-15052017-171133/.

Full text

Abstract:

Diversas proteínas de superfície de merozoítas (MSPs) de Plasmodium têm sido consideradas candidatas a compor uma vacina contra a malária. Nos últimos anos estudamos diversos aspectos da resposta imune naturalmente adquirida contra proteínas recombinantes baseadas nas MSPs de P. vivax. Estes estudos demonstraram que estas proteínas recombinantes mantêm suas funções imunológicas, podendo servir como base para a caracterização de suas estruturas tridimensionais. Com o objetivo de obter informações estruturais sobre as MSPs de P. vivax, 10 proteínas recombinantes, correspondentes à região C-termi

APA, Harvard, Vancouver, ISO, and other styles

33

Mazurek, Anna Helena. "A study of selected endocrine disrupting chemicals and their binding to host molecules with molecular modelling." Electronic Thesis or Diss., Institut polytechnique de Paris, 2024. https://theses.hal.science/tel-04757760.

Full text

Abstract:

Les perturbateurs chimiques endocriniens (EDC) sont des substances qui présentent des effets néfastes en raison d'un mode d'action endocrinien. Cela inclut souvent une interaction avec les récepteurs de la même manière que les ligands naturels des récepteurs. Parmi les EDC, il existe des ingrédients pharmaceutiques actifs (API) tels que les hormones stéroïdes. Les cyclodextrines (CD) sont des oligosaccharides cycliques utilisés comme systèmes d'administration de médicaments pour les API à faible solubilité dans l'eau et comme agents d'élimination des toxines. Le but de cette étude était de dév

APA, Harvard, Vancouver, ISO, and other styles

34

Jiao, Wanting. "The Use of Molecular Modelling to Study Enzymic Action." Thesis, University of Canterbury. Department of Chemistry, 2011. http://hdl.handle.net/10092/6257.

Full text

Abstract:

Molecular modelling has become widely used in chemistry and biology. The aim of this project is to use a range of molecular modelling techniques to study enzymic actions. This thesis consists of two parts. Part A of this thesis describes computational studies conducted for the calpain-calpastatin system. Calpain is a cysteine protease. Over-expression of calpain is associated with many diseases. Calpastatin is the naturally occurring specific regulator of calpain activity. In this part of the thesis, the dynamic conformational preferences of region B of the inhibitory domain in calpastatin we

APA, Harvard, Vancouver, ISO, and other styles

35

Baniahmad, Ata. "QUANTUM MECHANICAL Study and Modelling of MOLECULAR ELECTRONIC DEVICES." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amslaurea.unibo.it/13193/.

Full text

Abstract:

Molecular electronics pursues the use of molecules as fundamental electronic components. The inherent properties of molecules such as nano-size, low cost, scalability, and self-assembly are seen by many as a perfect complement to conventional silicon electronics. Molecule based electronics has captured the attention of a broad cross section of the scientiﬁc community. In molecular electronic devices, the possibility of having channels that are just one atomic layer thick, is perhaps the most attractive feature that takes the attention to graphene.The conductivity, stability, uniformity, compo

APA, Harvard, Vancouver, ISO, and other styles

36

Meunier, Marc. "A molecular modelling study of electron trapping in polyethylene." Thesis, Bangor University, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.391758.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Fortuna, Sara. "Modelling techniques for the study of molecular self-organisation." Thesis, University of Warwick, 2010. http://wrap.warwick.ac.uk/3714/.

Full text

Abstract:

In this thesis we develop computational techniques for modelling molecular selforganisation. After a short review of the current nanotechnological applications of molecular self-assembly and the main problems encountered in modelling the selforganised behaviour of chemical systems, we introduce a set of methods, from both chemistry and complexity science, for the prediction of self-assembled structures, with particular focus on Monte Carlo (MC) based methods. We apply the MC method to two systems of experimental interest. First we model the silica nanoparticles on the surface of spherical poly

APA, Harvard, Vancouver, ISO, and other styles

38

Flint, Daniel Geoffrey. "A molecular modelling study of covalently cross-linked polypeptides." Thesis, University of Birmingham, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.411850.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Porwal, Vishal Kumar. "Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases." Electronic Thesis or Diss., Université de Lorraine, 2022. http://www.theses.fr/2022LORR0239.

Full text

Abstract:

Le confinement à l’échelle moléculaire est l’un des domaines les plus fascinants et les plus complexes en constante évolution. Une fois rationalisées, les conséquences du confinement sur la structure moléculaire et électronique des chromophores peuvent être utilisées pour affiner leurs propriétés optiques et ainsi les exploiter dans le développement de nouvelles technologies. En chimie des matériaux, démêler la nature complexe des phases nanoconfinées peut guider dans la synthèse de nouveaux composés aux propriétés polyvalentes. Ce projet est consacré au développement de stratégies computation

APA, Harvard, Vancouver, ISO, and other styles

40

Christmann, Julien. "Photochimie moléculaire des processus de photopolymérisation : de l'étude mécanistique à la modélisation cinétique." Thesis, Mulhouse, 2017. http://www.theses.fr/2017MULH0698.

Full text

Abstract:

Ce travail de thèse aborde l’étude mécanistique de systèmes photoamorceurs complexes et la modélisation cinétique du processus de photopolymérisation. Dans un premier temps, le mécanisme photochimique d’un système combinant le [Ru(bpy)3]2+ et des agents RAFT pour l’amorçage et le contrôle d’un processus radicalaire a été étudié. Un transfert d’énergie a été clairement démontré, contredisant le mécanisme de transfert d’électron généralement proposé. Un système photoamorceur à 3 composants bicyclique dual ITX/IOD+/RSH a ensuite été considéré pour la synthèse de matériaux hybrides organiques-inor

APA, Harvard, Vancouver, ISO, and other styles

41

Jafou, Olga. "Complexation of macrocycles with lanthanide cations : a physicochemical study." Thesis, University of Surrey, 1999. http://epubs.surrey.ac.uk/844344/.

Full text

Abstract:

This thesis investigates the complexing properties of synthetic macrocyclic ligands such as calix[4]arenes (L1-L6) and cryptand 222 (L7) towards lanthanide(III) cations in dipolar aprotic media (acetonitrile and N,N-dimethylformamide) at 298.15 K. Molecular modelling studies performed on calix[4]arene derivatives suggested that solvent molecules such as acetonitrile and N,N-dimethylformamide interact with the hydrophobic cavity, thus inducing conformational changes on these ligands, 'preorganising' them for complexation. 1H NMR complexation experiments established the presence of interactions

APA, Harvard, Vancouver, ISO, and other styles

42

Tomlinson, Angela. "Physico-chemical characterisation and molecular modelling study of lubricant dispersants." Thesis, University of Surrey, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388990.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Dmitriev, Artëm. "Kinetic study of ester biofuels in flames." Electronic Thesis or Diss., Université de Lorraine, 2020. http://www.theses.fr/2020LORR0238.

Full text

Abstract:

Le progrès partout dans le monde nécessite une variété de sources d'énergie propre. Les biocarburants liquides de type ester semblent être très efficaces dans ce contexte, car ils sont faciles à utiliser dans les véhicules modernes, ils peuvent être produits à partir de diverses ressources renouvelables et ils offrent des caractéristiques de combustion respectueuses de l'environnement. À cet égard, les esters éthyliques d'acides gras (EEAG) sont considérés comme une classe prometteuse de biocarburants. L'objectif principal de cette thèse était de développer un mécanisme cinétique chimique actu

APA, Harvard, Vancouver, ISO, and other styles

44

Kalhoro, Muhammad Siddique. "Neutron and x-ray scattering study of ionomer blends (SPBT/PC)." Thesis, Brunel University, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.285088.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Elleuch, Fatma. "Etude des réponses du métabolisme de Dunaliella sp au stress abiotique pour une exploitation en thérapie : analyses génomiques et protéomiques." Thesis, Orléans, 2019. http://www.theses.fr/2019ORLE3128.

Full text

Abstract:

Nous nous sommes intéressés à optimiser la production de caroténoïdes par les microalgues Dunaliella salina isolées des côtes tunisiennes, via un plan d’expérience du type Box-Behnken en étudiant les effets et les interactions entre la salinité, l’intensité lumineuse et l’approvisionnement en azote. Nous avons trouvé des conditions permettant une augmentation de 5 fois la production intracellulaire de caroténoïdes. Nous avons étudié les caractéristiques des cellules cultivées en condition de stress (DSS) ou non (DSC) et les modifications transcriptionnelles des gènes impliqués dans la réponse

APA, Harvard, Vancouver, ISO, and other styles

46

Doro, 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.

Full text

Abstract:

In this thesis a broad range of computational modelling techniques has been used to study biomolecular systems. In particular two main topics have been addressed: (i) the conformational analysis of unnatural glycopeptides, in which Monte Carlo methods have been used to sample different molecule conformations in order to analyze and characterize their structural, dynamical and functional properties and (ii) the analysis of protein-protein interactions (PPIs) in classical cadherins and the design of small peptidomimetic inhibitors. Here, molecular dynamics techniques (both biased and unbiased) t

APA, Harvard, Vancouver, ISO, and other styles

47

Mallett, Michael John Disney. "An analytical and computer modelling study of atomic motion in fluids constrained by barriers." Thesis, University of Kent, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358039.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

Yagnik, Asutosh Trilochan. "Molecular modelling applications in rational drug design and the study of enzyme-ligand interactions." Thesis, University of Exeter, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.245931.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Bader, Frederik [Verfasser]. "Matrix Isolation Spectroscopy of Small Molecules: An ab initio Modeling Study / Frederik Bader." Berlin : Freie Universität Berlin, 2021. http://d-nb.info/1238595863/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

50

Burger, Claudine. "Selective enzyme inhibition in the prevention of neuronal apoptosis : a molecular modelling study / Claudine Burger." Thesis, North-West University, 2009. http://hdl.handle.net/10394/4753.

Full text

Abstract:

Alzheimer's disease (AD), Parkinson's disease (PD) and Huntington's disease (HD) are neurodegenerative diseases which may be caused by neuronal apoptosis and there are currently no treatments to delay the progression of these diseases. Finding a cure or delaying the progression of these diseases, will improve the quality of life of the patients and relieve the burden on the caregivers and loved ones of the patients. Many enzymes are involved in the apoptotic processes that contribute to neurodegenerative diseases. These enzymes include CDK5/p25 (Cyclin dependent kinase 5 in complex with activ

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!