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Dissertations / Theses on the topic 'Molecular modeling analysis'

Author: Grafiati

Published: 18 May 2024

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1

Noel, Adam. "Modeling and analysis of diffusive molecular communication systems." Thesis, University of British Columbia, 2015. http://hdl.handle.net/2429/54906.

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Diffusive molecular communication (MC) is a promising strategy for the transfer of information in synthetic networks at the nanoscale. If such devices could communicate, then it would expand their cumulative capacity and potentially enable applications such as cooperative diagnostics in medicine, bottom-up fabrication in manufacturing, and sensitive environmental monitoring. Diffusion-based MC relies on the random motion of information molecules due to collisions with other molecules. This dissertation presents a novel system model for three-dimensional diffusive MC where molecules can also be

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2

Aghaei, Amin. "Symmetry-Adapted Molecular Modeling of Nanostructures and Biomembranes." Research Showcase @ CMU, 2013. http://repository.cmu.edu/dissertations/295.

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Tremendous advances in nanoscience during the past decades have drawn a new horizon for the future of science. Many biological and structural elements such as DNA, bio-membranes, nanotubes, nanowires and thin films have been studied carefully in the past decades. In this work we target to speed up the computational methods by incorporating the structural symmetries that nanostructures have. In particular, we use the Objective Structures (OS) framework to speed up molecular dynamics (MD), lattice dynamics (phonon analysis) and multiscale methods. OS framework is a generalization of the standard

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3

Peacock, Darren. "Parallelized multigrid applied to modeling molecular electronics." Thesis, McGill University, 2007. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=101160.

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This thesis begins with a review on the topic of molecular electronics. The purpose of this review is to motivate the need for good theory to understand and predict molecular electronics behaviour. At present the most promising theoretical formalism for dealing with this problem is a combination of density functional theory and nonequilibrium Green's functions (NEGF-DFT). This formalism is especially attractive because it is an ab-initio technique, meaning that it is completely from first principles and does not require any empirical parameters. An implementation of this formalism has been dev

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4

Fang, Yu-Hua. "Quantification of Pharmacokinetics in Small Animals with Molecular Imaging and Compartment Modeling Analysis." Cleveland, Ohio : Case Western Reserve University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=case1238635584.

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Thesis (Ph.D.)--Case Western Reserve University, 2009<br>Department of Biomedical Engineering Abstract Title from OhioLINK abstract screen (viewed on 10 April 2009) Available online via the OhioLINK ETD Center

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5

Chen, Lulu. "Mathematical Modeling and Deconvolution for Molecular Characterization of Tissue Heterogeneity." Diss., Virginia Tech, 2020. http://hdl.handle.net/10919/96553.

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Tissue heterogeneity, arising from intermingled cellular or tissue subtypes, significantly obscures the analyses of molecular expression data derived from complex tissues. Existing computational methods performing data deconvolution from mixed subtype signals almost exclusively rely on supervising information, requiring subtype-specific markers, the number of subtypes, or subtype compositions in individual samples. We develop a fully unsupervised deconvolution method to dissect complex tissues into molecularly distinctive tissue or cell subtypes directly from mixture expression profiles. We im

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6

Saraf, Sanjeev R. "Molecular characterization of energetic materials." Texas A&M University, 2003. http://hdl.handle.net/1969.1/331.

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Assessing hazards due to energetic or reactive chemicals is a challenging and complicated task and has received considerable attention from industry and regulatory bodies. Thermal analysis techniques, such as Differential Scanning Calorimeter (DSC), are commonly employed to evaluate reactivity hazards. A simple classification based on energy of reaction (-H), a thermodynamic parameter, and onset temperature (To), a kinetic parameter, is proposed with the aim of recognizing more hazardous compositions. The utility of other DSC parameters in predicting explosive properties is discussed. Calori

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7

Robertson, Scott C. "Mechanisms of protein kinase activation determined by molecular modeling and mutational analysis /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 1999. http://wwwlib.umi.com/cr/ucsd/fullcit?p9938596.

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8

Sprague, Robin M. "Molecular modeling of DNA with minor groove binding agents and intercalators." Scholarly Commons, 2000. https://scholarlycommons.pacific.edu/uop_etds/539.

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The molecular modeling of several drugs in complexes with deoxyribonucleic acid (DNA) was undet1aken. Selected bis-lexitropsins, based upon NMR and modeling studies of bis-distamycin A, were modeled with an oligonucleotide d(CGAACA TGTTCG)2 using MidasPlus and AMBER 4.0. Intercalators ethidium, ellipticinc. mitoxantrone, and bisantrene were modeled with an oligonucleotide d(CGCG)~ using SpartanPlus and DOCK 4.0. The binding site was prepared from an x-ray study of this oligonucleotide interacting with ditercalinium, a bis-intercalator. The purpost: of this study was to estimate the conformatio

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9

Foster, Michael Scott. "Design, synthesis, kinetic analysis, molecular modeling, and pharmacological evaluation of novel inhibitors of peptide amidation." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/31816.

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Thesis (Ph.D)--Chemistry and Biochemistry, Georgia Institute of Technology, 2009.<br>Committee Chair: Dr. Sheldon W. May; Committee Member: Dr. James C. Powers; Committee Member: Dr. Nicholas Hud; Committee Member: Dr. Niren Murthy; Committee Member: Dr. Stanley H. Pollock. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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10

Wu, Tzong-Ming. "X-ray analysis and molecular modeling of the structure of aromatic polyimide fibers." Case Western Reserve University School of Graduate Studies / OhioLINK, 1995. http://rave.ohiolink.edu/etdc/view?acc_num=case1062601845.

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11

Pavan, Giovanni Maria. "Energetic and structural analysis of organic and inorganic systems- the molecular modeling potentiality." Doctoral thesis, Università degli studi di Trieste, 2010. http://hdl.handle.net/10077/3444.

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2008/2009<br>The notable progresses achieved in the medical biotechnology research allowed to identify the common genetic origin of many different pathologies. Genes that, for unknown reasons, mutate during the lifetime of the patient synthesize proteins and receptors that lose the control by grow factors. These aberrant proteins are consequently always active and give rise to a series of cascade signals that result in an uncontrolled proliferation of tumor cells. In this framework, the use of small inhibitor molecules to deactivate these proteins, and consequently to block the diseases, const

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12

Armstrong, Kathryn Anne. "Computational structure-based modeling and analysis with application to rational and evolutionary molecular engineering." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/39844.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Biological Engineering Division, 2007.<br>This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>Includes bibliographical references (leaves 112-127).<br>The design and development of new proteins and small molecules has considerable practical application in medicine, industry, and basic science. Frequently, progress in this area is made by altering an existing small molecule or protein for new function. This thesis presents methods for the anal

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13

Venkata, Swamy Sampath Kumar. "Modeling of Nanocomposites Reinforced With Carbon Nanoplatelets Using Molecular Dynamics and Finite Element Analysis." University of Cincinnati / OhioLINK, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1122555750.

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14

Allen, William Joseph. "Practical Applications of Molecular Modeling Pertaining to Oxidative Damage and Disease." Diss., Virginia Tech, 2011. http://hdl.handle.net/10919/78000.

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Molecular modeling is a term referring to the study of proteins, nucleic acids, lipids, and other bio- or macro- or small molecules at the atomistic level using a combination of computational methods, physico-chemical principles, and mathematical functions. It can be generally sub-divided into two areas: molecular mechanics, which is the treatment of atoms and bonds as Newtonian particles and springs, and quantum mechanics, which models electronic behaviors using the Schrödinger equation and wavefunctions. Each technique is a powerful tool that, when used alone or in combination with wet lab e

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15

Cocca, Stephanie M. "Phylogenetic analysis, modeling and experimental studies of the Saccharomyces cerevisiae palmitoylated protein kinase gene, ENV7." Thesis, California State University, Long Beach, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=1527907.

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<p> Env7 is a vacuole membrane-localized protein kinase that is orthologous to the human serine/threonine protein kinase, STK16. It is evolutionarily well-conserved throughout Eukarya, and it has one ortholog in Bacteria. Phylogenetic analyses of sequences homologous to Env7 revealed clades that are inconsistent with established eukaryotic phylogeny, suggesting that both horizontal and vertical gene transmission are responsible for their conservation. Conserved amino acid residues and motifs that are potentially important to Env7's catalytic activity, localization, and interactions with other

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16

Sprague, Robin M. "Molecular modeling of DNA with minor groove binding agents and intercalators : a thesis." Scholarly Commons, 2001. https://scholarlycommons.pacific.edu/uop_etds/539.

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The molecular modeling of several drugs in complexes with deoxyribonucleic acid (DNA) was undet1aken. Selected bis-lexitropsins, based upon NMR and modeling studies of bis-distamycin A, were modeled with an oligonucleotide d(CGAACA TGTTCG)2 using MidasPlus and AMBER 4.0. Intercalators ethidium, ellipticinc. mitoxantrone, and bisantrene were modeled with an oligonucleotide d(CGCG)~ using SpartanPlus and DOCK 4.0. The binding site was prepared from an x-ray study of this oligonucleotide interacting with ditercalinium, a bis-intercalator. The purpost: of this study was to estimate the conformatio

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17

Mei, Han. "Homology modeling of aryl hydrocarbon receptor and its ligand-binding properties investigated by molecular dynamics simulation." HKBU Institutional Repository, 2011. http://repository.hkbu.edu.hk/etd_ra/1289.

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18

Ozer, Gungor. "Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives." Diss., Georgia Institute of Technology, 2011. http://hdl.handle.net/1853/39577.

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In this thesis, we have advanced a set of distinct bioinformatic and computational tools to address the structure and function of proteins. Using data mining of the protein data bank (PDB), we have collected statistics connecting the propensity between the protein sequence and the secondary structure. This new tool has enabled us to evaluate new structures as well as a family of structures. A comparison of the wild type staphylococcal nuclease to various mutants using the proposed tool has indicated long-range conformational deviations spatially distant from the mutation point. The energetics

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19

Wei, Shuting. "Capturing molecules with templated materials analysis and rational design of molecularly imprinted polymers /." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/24817.

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Thesis (Ph.D.)--Chemistry and Biochemistry, Georgia Institute of Technology, 2008.<br>Committee Chair: Boris Mizaikoff; Committee Member: Andrew Lyon; Committee Member: Ching-Hua Huang; Committee Member: David Collard; Committee Member: Facundo M. Fernandez.

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20

Almahmoud, Omar H. M. "Design Optimization of Functionalized Silica-Polymer Nanocomposite through Finite Element and Molecular Dynamics Modeling." Thesis, University of North Texas, 2020. https://digital.library.unt.edu/ark:/67531/metadc1707245/.

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This dissertation focuses on studying membrane air dehumidification for a membrane moisture exchanger in a membrane heat pump system. The study has two parts: an optimization of membrane moisture exchanger for air dehumidification in the macroscale, and diffusion of water vapor in polymer nanocomposites membrane for humid air dehumidification in the nanoscale. In the first part of the research, the mass transport of water vapor molecules through hydrophilic silica nanochannel chains in hydrophobic polyurethane matrix was studied by simulations and experiments for different membrane moisture ex

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21

LI, YUCHEN. "MICROALGAE PEPTIDES IN CARDIOVASCULAR DISEASE PREVENTION: STRUCTURE ELUCIDATION,BIOACTIVITY INVESTIGATION,AND IN SILICO MOLECULAR MODELING ANALYSIS." Doctoral thesis, Università degli Studi di Milano, 2021. http://hdl.handle.net/2434/850789.

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Bioactive food-derived peptides have been increasingly studied and the multiple health benefits they provide have been acknowledged. Since the most investigated sources of bioactive peptides are eggs, meat, fish, soybean, wheat, milk, and their derivatives or byproducts. More recently, some attention is being paid to microalgae, a promising unconventional protein source. On this basis, the PhD thesis was focused on the evaluation of the potential of microalgae to generate peptides with cardiovascular-promoting effects, especially hypotensive and antidiabetic activities, by targeting two therap

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22

Igram, Dale J. "Computational Modeling and Characterization of Amorphous Materials." Ohio University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1564347980986716.

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23

Invergo, Brandon M. 1982. "A system-level, molecular evolutionary analysis of mammalian phototransduction." Doctoral thesis, Universitat Pompeu Fabra, 2013. http://hdl.handle.net/10803/145482.

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Phototransduction is the biochemical process by which a light stimulus is converted to a neuronal signal. The process functions through complex interactions between many proteins, which work in concert to tightly control the dynamics of the photoresponse. The primary aim of this thesis is to describe how the topology and kinetics of these interactions have given rise to detectable patterns of molecular evolution. To this end, a secondary aim is to develop a comprehensive mathematical model of mammalian phototransduction, first through the improvement of an existing model of the amph

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24

Saunders, Christopher T. "Modeling protein evolution : phylogenetic analysis with context-dependent mutation and recapitulation of family divergence via flexible backbone design /." Thesis, Connect to this title online; UW restricted, 2007. http://hdl.handle.net/1773/10254.

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25

Moore, Zakhia. "Application of X-ray Diffraction Methods and Molecular Mechanics Simulations to Structure Determination and Cotton Fiber Analysis." ScholarWorks@UNO, 2008. http://scholarworks.uno.edu/td/888.

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The results of three very different studies are presented. X-ray diffraction has been utilized for single-crystal structure determinations, fiber diffraction analyses, and in conjunction with molecular modeling of Cellulose IIII. Although each technique is different in its sampling, data acquisition, data treatment, and identification, the common denominator has been the use of x-rays. The single-crystal structure determination of ethylene glycol bis(tropane-3-carboxylate) is presented as an example of the use of modern single-crystal x-ray instrumentation including the use of coupled charged

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26

López, Muñoz Laura. "Homology modeling and structural analysis of the antipsychotic drugs receptorome." Doctoral thesis, Universitat Pompeu Fabra, 2010. http://hdl.handle.net/10803/7228.

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Classically it was assumed that the compounds with therapeutic effect exert their action interacting with a single receptor. Nowadays it is widely recognized that the pharmacological effect of most drugs is more complex and involves a set of receptors, some associated to their positive effects and some others to the side effects and toxicity. Antipsychotic drugs are an example of effective compounds characterized by a complex pharmacological profile binding to several receptors (mainly G protein-coupled-receptors, GPCR). In this work we will present a detailed study of known antipsychotic drug

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27

Kimmig, François. "Multi-scale modeling of muscle contraction : From stochastic dynamics of molecular motors to continuum mechanics." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLX071/document.

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L'objectif de cette thèse est la modélisation mathématique des mécanismes de contraction musculaire à l'échelle microscopique dans le but de proposer et d'intégrer ces modèles dans un environnement de simulation cardiaque multi-échelle.Ce travail est réalisé dans le contexte de la médecine numérique, qui propose d'améliorer le traitement des patients par l'utilisation d'outils numériques.La première contribution de cette thèse est une analyse bibliographique des travaux expérimentaux caractérisant l’interaction actine-myosine et ses régulations afin de compiler les informations sous une forme

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28

Ishaq, Muhammad. "X-ray analysis and molecular modeling of the structure of wholly aromatic copolyesters with thiophenyl or oxyphenyl side groups." Case Western Reserve University School of Graduate Studies / OhioLINK, 1995. http://rave.ohiolink.edu/etdc/view?acc_num=case1058446956.

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29

McGovern, Donna. "Salvinorin A: Fragment Synthesis and Modeling Studies." VCU Scholars Compass, 2009. http://scholarscompass.vcu.edu/etd/1862.

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Salvinorin A is a non-nitrogenous, selective kappa opioid receptor agonist with potent hallucinogenic properties. Because Salvinorin A has no basic nitrogen, it does not readily adhere to the “message-address” concept of selectivity for the opioid receptors. Therefore, a better understanding of how salvinorin A and its analogs interact with the kappa opioid receptor may shed some light on how salvinorin A obtains its potency and selectivity. The structure-affinity relationships (SAFIR) of salvinorin A and its analogs along with a discussion of the selectivity of the opioid receptors, is pre

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30

Fonseca, James E. "Temporal and Steric Analysis of Ionic Permeation and Binding in Na+,K+-ATPase via Molecular Dynamic Simulations." Ohio University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1210868607.

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31

Harman, Michael William. "The Biophysical Mechanisms Of Bacterial And Cellular Invasion." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/595820.

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Advances in genetics and fluorescent protein chemistry have enabled us to fuse fluorescent probes directly to biomolecules in stably growing organisms; making it easier to image the precise position and movement of cells in three dimensions. Fluorescent stains and dyes can be employed in a similar fashion to visualize nano-scale fluctuations in active cellular structures without fixation. While informative and exciting on a qualitatively level, microscopy truly becomes powerful when we can extract meaningful quantitative information. To accomplish this, custom MATLAB (Mathworks, Natick, MA) im

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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.

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33

Palace-Berl, Fanny. "Planejamento, síntese e avaliação da atividade anti-T. cruzi de derivados furfurilidênicos com estruturas azometínica e oxadiazolínica." Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/9/9135/tde-15082012-161332/.

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A busca de alternativas terapêuticas para o tratamento da doença de Chagas é de grande importância, visto que atualmente existem apenas dois fármacos disponíveis, o benznidazol e o nifurtimox. Ambos apresentam efeitos adversos consideráveis, sendo utilizado, no Brasil, apenas o benznidazol. Compostos nitro-heterocíclicos com atividade frente ao Trypanosoma cruzi, agente causal da doença de Chagas, tem apresentado resultados promissores. Assim, este trabalho abrange o planejamento, síntese, identificação, avaliação da atividade anti-T. cruzi de 5-nitro furfurilidênicos (IC50 T. cruzi) e a citot

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34

Alexopoulos, Eftichia. "Crystallographic and modeling studies of intermolecular interactions of biological interest." Doctoral thesis, [S.l.] : [s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=972659137.

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35

Guo, Xiangxue. "Biochemical and Bioinformatics Analysis of CVAB C-Terminal Domain." Digital Archive @ GSU, 2006. http://digitalarchive.gsu.edu/biology_diss/3.

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Cytoplasmic membrane proteins CvaB and CvaA and the outer membrane protein TolC form the bacteriocin colicin V (ColV) secretion system in Escherichia coli. CvaB functions as an ATP-binding cassette transporter with nucleotide-binding motifs in the C-terminal domain (CTD). To study the role of CvaB-CTD in the ColV secretion, a truncated construct of this domain was made and over-expressed. Different forms of CvaB-CTD were obtained during purification, and were identified as monomer, dimer, and oligomer on gel filtration. Nucleotide binding was shown critical for the CvaB-CTD dimerization: olig

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36

Gossett, John Jared. "Analysis of macromolecular structure through experiment and computation." Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/51925.

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This thesis covers a wide variety of projects within the domain of computational structural biology. Structural biology is concerned with the molecular structure of proteins and nucleic acids, and the relationship between structure and biological function. We used molecular modeling and simulation, a purely computational approach, to study DNA-linked molecular nanowires. We developed a computational tool that allows potential designs to be screened for viability, and then we used molecular dynamics (MD) simulations to test their stability. As an example of using molecular modeling to create ex

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komariza, Seyed Omid. "ANALYSIS AND MODELING OF THE ROLES OF ACTIN-MYOSIN INTERACTIONS IN BLADDER SMOOTH MUSCLE BIOMECHANICS." VCU Scholars Compass, 2014. http://scholarscompass.vcu.edu/etd/3651.

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Muscle mechanical behavior potentially plays an important role in some of the most common bladder disorders. These include overactive bladder, which can involve involuntary contractions during bladder filling, and impaired contractility or underactive bladder, which may involve weak or incomplete contractions during voiding. Actin-myosin cross-bridges in detrusor smooth muscle (DSM) are responsible for contracting and emptying the bladder. The total tension produced by muscle is the sum of its preload and active tensions. Studies suggest that actin-myosin cross-links are involved in adjustable

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38

Kumari, Vandana. "Structure-Based Computer Aided Drug Design and Analysis for Different Disease Targets." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1311612599.

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39

Scotti, Luciana. "Modelagem molecular aplicada à cosmetologia: planejamento de compostos antienvelhecimento." Universidade de São Paulo, 2006. http://www.teses.usp.br/teses/disponiveis/9/9139/tde-16082017-180006/.

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Nesta pesquisa, calculou-se, por meio da modelagem molecular, parâmetros físico-químicos importantes à capacidade anti-radicalar de compostos fenólicos extraídos de plantas da flora nacional, Chimarrhis turbinata e Arrabidaea samydoides. As propriedades eletrônicas também podem ser analisadas por meio de superfícies representadas por legendas de cores no campo 3D. Mapa de potencial eletrostático, distribuição orbitalar de HOMO e de LUMO e densidade de spin foram superfícies avaliadas neste trabalho. Em adição, estudos de QSAR (Quantitative Structure-Activity Relationships), cálculos de descrit

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Hou, Shurong. "Structural Mechanism of Substrate Specificity In Human Cytidine Deaminase Family APOBEC3s." eScholarship@UMMS, 2020. https://escholarship.umassmed.edu/gsbs_diss/1079.

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APOBEC3s (A3s) are a family of human cytidine deaminases that play important roles in both innate immunity and cancer. A3s protect host cells against retroviruses and retrotransposons by deaminating cytosine to uracil on foreign pathogenic genomes. However, when mis-regulated, A3s can cause heterogeneities in host genome and thus promote cancer and the development of therapeutic resistance. The family consists of seven members with either one (A3A, A3C and A3H) or two zinc-binding domains (A3B, A3D, A3D and A3G). Despite overall similarity, A3 proteins have distinct deamination activity and su

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Sheik-Amamuddy, Olivier. "Structural analysis of proteases from South African HIV-1 (subtype C) patients undergoing Lopinavir treatment, using comparative modeling, ligand-docking and molecular dynamics." Thesis, Rhodes University, 2017. http://hdl.handle.net/10962/4931.

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HIV is regarded as one of the most devastating infectious diseases of the last few decades, and has a high prevalence in South Africa, subtype C being the most common. Palliative measures used to fight HIV involve the use various types of inhibitors, including the use of HIV protease inhibitors. Representatives from this class of inhibitors are gradually losing their efficacy due to development of resistance mutations from HIV-1. In this study, compounds from the South African Natural Compound Database (SANCDB) were screened against HIV-1 protease models generated from protease protein sequenc

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Wang, Qi. "Multiscale Modeling of Mechanisms of Substrate Protein Translocation and Degradation Product Release by the Bacterial ClpP Peptidase." University of Cincinnati / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1581333440993555.

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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.

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Li, Yumeng. "Multiscale Modeling of the Effects of Nanoscale Load Transfer on the Effective Elastic Properties of Carbon Nanotube-Polymer Nanocomposites." Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/51197.

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A multiscale model is proposed to study the influence of interfacial interactions at the nanoscale in carbon nanotube(CNT)-polymer nanocomposites on the macroscale bulk elastic material properties. The efficiency of CNT reinforcement in terms of interfacial load transferring is assessed for the non-functionalized and functionalized interfaces between the CNTs and polymer matrix using force field based molecular dynamic simulations at the nanoscale. Polyethylene (PE) as a thermoplastic material is adopted and studied first because of its simplicity. Characterization of the nanoscale load transf

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Shumbusho, Félicien. "Designing, technical evaluation and profitability estimation of breeding strategies based on molecular information for small ruminant species." Thesis, Toulouse, INPT, 2014. http://www.theses.fr/2014INPT0005/document.

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La sélection génomique (SG) des animaux et des plantes a été rendue possible grâce aux avancées des biotechnologies, notamment des puces à ADN de haute densité et de faible coût. Son efficacité et sa profitabilité a été clairement démontrée chez les bovins laitiers, où elle a été très rapidement mise en pratique. En revanche, son application pour les petits ruminants est encore limitée, et, notamment, n’a pas démarré en France. Ses potentialités sont toutefois à l’étude dans quelques programmes concernant les ovins et caprins laitiers, et les responsables des filières correspondantes désirent

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Beyerlein, Kenneth Roy. "Simulation and modeling of the powder diffraction pattern from nanoparticles: studying the influence of surface strain." Diss., Georgia Institute of Technology, 2011. http://hdl.handle.net/1853/41211.

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Accurate statistical characterization of nanomaterials is crucial for their use in emerging technologies. This work investigates how different structural characteristics of metal nanoparticles influence the line profiles of the corresponding powder diffraction pattern. The effects of crystallite size, shape, lattice dynamics, and surface strain are all systematically studied in terms of their impact on the line profiles. The studied patterns are simulated from atomistic models of nanoparticles via the Debye function. This approach allows for the existing theories of diffraction to be tested,

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MIO, ANDREA. "A multiscale methodology for the preliminary screening of alternative process designs from a sustainability viewpoint adopting molecular and process simulation along with data envelopment analysis." Doctoral thesis, Università degli Studi di Trieste, 2018. http://hdl.handle.net/11368/2919629.

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La ricerca scientifica nell’ambito dell’ingegneria chimica si è focalizzata sia sul perfezionamento delle teorie e delle tecniche utilizzate attualmente, che sullo sviluppo di nuovi strumenti atti a risolvere le problematiche ancora insolute relative alle produzioni di beni e servizi tipici delle industrie chimiche, biochimiche e farmaceutiche. In questo panorama, gli approcci multiscala si sono rivelati molto utili grazie alla loro peculiarità di coniugare aspetti che spaziano dalla quanto-meccanica tipica della nanoscala, alla meccanica classica dei materiali massivi, comprendendo prospettiv

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Chen, Xi. "Automatic ¹³C Chemical Shift Reference Correction of Protein NMR Spectral Data Using Data Mining and Bayesian Statistical Modeling." UKnowledge, 2019. https://uknowledge.uky.edu/biochem_etds/40.

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Nuclear magnetic resonance (NMR) is a highly versatile analytical technique for studying molecular configuration, conformation, and dynamics, especially of biomacromolecules such as proteins. However, due to the intrinsic properties of NMR experiments, results from the NMR instruments require a refencing step before the down-the-line analysis. Poor chemical shift referencing, especially for 13C in protein Nuclear Magnetic Resonance (NMR) experiments, fundamentally limits and even prevents effective study of biomacromolecules via NMR. There is no available method that can rereference carbon che

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Kirch, Alexsandro. "Modelagem e caracterização de sistemas nanofluidos através de simulações moleculares em multiescala." Universidade de São Paulo, 2018. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-28092018-152059/.

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As propriedades físicas incomuns exibidas por fluidos confinados em meios porosos desempenham um papel importante em diversos processos químicos, geoquímicos e ambientais. Atualmente, muitos aspectos da estrutura e dinâmica dos fluidos espacialmente confinados ainda são pouco compreendidos. Nesse contexto, fenômenos interfaciais influenciam consideravelmente os processos que ocorrem em meios nanoporosos, podendo resultar em efeitos relevantes para o desenvolvimento dos dispositivos nanofluidicos. Esses sistemas multifásicos e com fenômenos multifísicos podem apresentar propriedades eletrônico

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Tsao, Tzu-Hsin B. "From molecular pathways to neural populations: investigations of different levels of networks in the transverse slice respiratory neural circuitry." Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/37296.

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By exploiting the concept of emergent network properties and the hierarchical nature of networks, we have constructed several levels of models facilitating the investigations of issues in the area of respiratory neural control. The first of such models is an intracellular second messenger pathway model, which has been shown to be an important contributor to intracellular calcium metabolism and mediate responses to neuromodulators such as serotonin. At the next level, we have constructed new single neuron models of respiratory-related neurons (e.g. the pre-Btzinger complex neuron and the Hypo

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