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Dissertations / Theses on the topic 'AUTODOCK4'

Author: Grafiati
Published: 4 June 2021
Last updated: 26 July 2025

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1

Cisse, Cheickna. "Etude structurale des aptamères peptidiques anti-Fur et de leur interaction avec leur cible." Phd thesis, Université de Grenoble, 2012. http://tel.archives-ouvertes.fr/tel-00846781.

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Fur (Ferric Uptake Regulator) est un régulateur transcriptionnel spécifique des bactéries qui intervient dans le contrôle de l'homéostasie du fer, ce qui en fait une cible antibactérienne intéressante. Avant mon arrivée au laboratoire, quatre inhibiteurs interagissant spécifiquement avec Fur avaient été isolés. La partie active de ces inhibiteurs consiste en des peptides de 13 acides aminés. Au cours de cette thèse, j'ai utilisé une double-approche : théorique et expérimentale pour étudier l'interaction de ces peptides avec Fur afin de comprendre le mécanisme d'inhibition. J'ai synthétisé plus
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2

Wang, Qi. "Protein-ligand Docking Application and Comparison using Discovery Studio and AutoDock." Thesis, North Dakota State University, 2017. https://hdl.handle.net/10365/28365.

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Protein-ligand docking is a structure-based computational method, which is used to predict the small molecule binding modes and binding affinities with protein receptors. The goals of this study are to compare the docking performances of different software and apply the docking method to predict how protein fatty acid desaturase 1 (FADS1) interact with ligands. Two docking software, Discovery Studio and AutoDock, are used for docking comparison of 195 protein-ligand complexes from PDBind dataset. AutoDock performs a little bit better than Discovery Studio on the docking percentage, which is th
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3

Nadas, Janos Istvan. "Computational Structure Activity Relationship Studies on the CD1d/Glycolipid/TCR Complex using AMBER and AUTODOCK." The Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=osu1251145085.

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4

Jesus, Éverton Mendonça de. "Adaptação e avaliação de triagem virtual em arquiteturas paralelas híbridas." Instituto de Matemática. Departamento de Ciência da Computação, 2016. http://repositorio.ufba.br/ri/handle/ri/22716.

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Submitted by Mayara Nascimento (mayara.nascimento@ufba.br) on 2017-05-31T11:34:12Z No. of bitstreams: 1 dissertacao-everton-mendonca Copy.pdf: 756322 bytes, checksum: 010382d1618c37e3db7570c6c156e7fa (MD5)<br>Approved for entry into archive by Vanessa Reis (vanessa.jamile@ufba.br) on 2017-06-02T14:02:16Z (GMT) No. of bitstreams: 1 dissertacao-everton-mendonca Copy.pdf: 756322 bytes, checksum: 010382d1618c37e3db7570c6c156e7fa (MD5)<br>Made available in DSpace on 2017-06-02T14:02:16Z (GMT). No. of bitstreams: 1 dissertacao-everton-mendonca Copy.pdf: 756322 bytes, checksum: 010382d1618c37e3db7570
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5

DI, DOMIZIO ALESSANDRO. "Development of methodologies for molecular docking and their applications." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2009. http://hdl.handle.net/10281/7460.

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Virtual High Throughput Screening (vHTS) has an increasingly important role in lowering both costs and time in drug discovery. The present work deals with the development (C++ programming language) of a new molecular docking software (semi-flexible model) to be used for vHTS. It would improve some of the main aspects of this type of softwares in current use, with particular reference to the program AutoDock: a particular importance is given to the calculation of the ligand conformational energy variation in passing from the unbound to the bound state, which represents a crucial term in the doc
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6

Ghiasi, Zahra. "Development of a Computational Mechanism to Generate Molecules with Drug-likeCharacteristics." Ohio University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou162861276157897.

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7

Österberg, Fredrik. "Exploring Ligand Binding in HIV-1 Protease and K+ Channels Using Computational Methods." Doctoral thesis, Uppsala universitet, Strukturell molekylärbiologi, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-6167.

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Understanding protein-ligand interactions is highly important in drug development. In the present work the objective is to comprehend the link between structure and function using molecular modelling. Specifically, this thesis has been focused on implementation of receptor flexibility in molecular docking and studying structure-activity relationships of potassium ion channels and their blockers. In ligand docking simulations protein motion and heterogeneity of structural waters are approximated using an ensemble of protein structures. Four methods of combining multiple target structures within
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8

Chen, Sih-Yu. "Computational studies of biomolecules." Thesis, University of St Andrews, 2017. http://hdl.handle.net/10023/11064.

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In modern drug discovery, lead discovery is a term used to describe the overall process from hit discovery to lead optimisation, with the goal being to identify drug candidates. This can be greatly facilitated by the use of computer-aided (or in silico) techniques, which can reduce experimentation costs along the drug discovery pipeline. The range of relevant techniques include: molecular modelling to obtain structural information, molecular dynamics (which will be covered in Chapter 2), activity or property prediction by means of quantitative structure activity/property models (QSAR/QSPR), wh
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9

Tiwari, Rohit. "COMPUTATIONAL AND SYNTHETIC STUDIES ON ANTIMETABOLITES FOR ANTICANCER-, ANTIVIRAL-,AND ANTIBIOTIC DRUG DISCOVERY." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1267819591.

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10

邱姿蓉. "A docking study of complexes of colchicine binding site ligands and tubulin using autodock." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/36911874494563401848.

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11

Almeida, Marco José Milheiro de. "Xantina Oxidorredutase: Estudos in silico e avaliação da atividade inibitória." Master's thesis, 2018. http://hdl.handle.net/10400.6/9394.

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A descoberta e desenvolvimento de um novo fármaco é um processo complexo e dispendioso. Os estudos in silico têm sido fundamentais neste processo a fim de encontrar novas entidades químicas mais efetivas e seguras. Neste panorama, a utilização de programas, como o Autodock ou o GOLD, nos quais através da predição das interações das moléculas com a proteína-alvo se pode selecionar os compostos de maior interesse, é fundamental. Deste modo, consegue-se solucionar os problemas associados aos métodos tradicionais. Neste trabalho pretendeu-se estudar novos possíveis inibidores da xantina oxidorredu
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12

Henriques, Bernardo Miguel Vagarinho. "Targeting proteins with halogenated drugs: new strategies to probe halogen-bonding hotspots." Master's thesis, 2020. http://hdl.handle.net/10451/47979.

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Tese de mestrado, Química (Química) Universidade de Lisboa, Faculdade de Ciências, 2020<br>The incorporation of halogens (X) in drug molecules is a common strategy used to enhance drug ADME (absorption, distribution, metabolism, and excretion) properties, often leading to increased potency. In addition to that, halogen atoms are usually perceived as a negatively-charged species, only capable of interacting with electrophiles (E), for instance, through hydrogen bonds. However, when an halogen atom is covalently-bound (R–X, X = Cl, Br, I), its electron density is anisotropically distributed, pos
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13

Oliveira, João Pedro Cardoso. "Atividade Anti-Alzheimer de Compostos Fenólicos: Estudos in silico." Master's thesis, 2016. http://hdl.handle.net/10400.6/6351.

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O presente documento encontra-se dividida em três partes: Parte I A Doença de Alzheimer e uma patologia que afeta principalmente os idosos e origina grandes altera<6es no quotidiano destes indivíduos, apresentando-se como uma patologia mul-tifatorial, sendo algumas das hip6teses apontadas para esta patologia apresentadas neste documento. Na pesquisa por novas moléculas que possam aperfeiçoar a terapêutica de tratamento ou até originar uma cura, tem sido investigadas múltiplas moléculas onde algumas delas são compostos fen6lieos extraídos de diversas plantas a nível mundial, porém e raro exist
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14

Fortuné, Antoine. "Techniques de Modélisation Moléculaire appliquées à l'Etude et à l'Optimisation de Molécules Immunogènes et de Modulateurs de la Chimiorésistance." Phd thesis, 2006. http://tel.archives-ouvertes.fr/tel-00289767.

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L'objet de ce travail est de présenter de facon détaillée des méthodes de modélisation appliquées à l'analyse des mécanismes de reconnaissance moléculaire et à la conception de nouveaux composés bioactifs selon deux approches : la conception basée sur la structure des récepteurs et la conception basée sur la structure des ligands.<br />Dans le cadre du premier axe, la méthode de construction de protéines par homologie de Blundell, implémentée dans le module COMPOSER de SYBYL et la méthode d'amarrage de Morris, implémentée dans le logiciel AUTODOCK3, sont décrites et appliquées à la modélisatio
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15

Barker, Megan. "Structural Investigation of Processing α-Glucosidase I from Saccharomyces cerevisiae". Thesis, 2010. http://hdl.handle.net/1807/32660.

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N-glycosylation is the most common eukaryotic post-translational modification, impacting on protein stability, folding, and protein-protein interactions. More broadly, N-glycans play biological roles in reaction kinetics modulation, intracellular protein trafficking, and cell-cell communications. The machinery responsible for the initial stages of N-glycan assembly and processing is found on the membrane of the endoplasmic reticulum. Following N-glycan transfer to a nascent glycoprotein, the enzyme Processing α-Glucosidase I (GluI) catalyzes the selective removal of the terminal glucose re
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