{"id":90888,"date":"2018-03-11T10:09:32","date_gmt":"2018-03-11T10:09:32","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudios-in-silico-de-la-afinidad-de-distintos-ligandos-por-sus-macromoleculas-diana\/"},"modified":"2018-03-11T10:09:32","modified_gmt":"2018-03-11T10:09:32","slug":"estudios-in-silico-de-la-afinidad-de-distintos-ligandos-por-sus-macromoleculas-diana","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/estructura-de-moleculas-organicas\/estudios-in-silico-de-la-afinidad-de-distintos-ligandos-por-sus-macromoleculas-diana\/","title":{"rendered":"Estudios in silico de la afinidad de distintos ligandos por sus macromoleculas diana"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Ana Negri Martinez <\/strong><\/h2>\n<p>En la presente tesis se han realizado t\u00e9nicas de mdelado molecular, en combinaci\u00f3n con informaci\u00f3n experimental, para crear modelos plausibles de los procesos de reconocimiento entre ligandos y mol\u00e9culas diana del tipo dna o prote\u00edna.  en este sentido, se han manejado distintas herramientas y modelos biol\u00f3gicos entre los que merece destacarse:  1.\tSimulaciones de integraciones termodin\u00e1micas de energ\u00eda libre asociadas al proceso de conversi\u00f3n de pares de bases del dna al objeto de estudiar el aumento de la afinidad de uni\u00f3n del bis-intercalante 2qn a los sitios gcgc y la remarcable p\u00e9rdida de energ\u00eda de uni\u00f3n entre el cysmetandem y los sitios ici en comparaci\u00f3n con los sitios atat.  2.\tModelo de uni\u00f3n del agente antitumoral thiocoralina a al dna. Realizado mediante simulaciones de din\u00e1mica molecular en soluci\u00f3n acuosa.  3.\tEstudio de la reacci\u00f3n de deshalogenaci\u00f3n realizada por el enzima linb sobre tres sustratos diferentes. El estudio se ha realizado empleando una combinaci\u00f3n de c\u00e1lculos de mec\u00e1nica cu\u00e1ntica  y simulaciones de din\u00e1mica molecular.  4.\tEstudio de los cambios conformacionales que tienen lugar a lo largo de un ciclo catal\u00edtico completo del enzima tiorredoxina reductasa de escherichia coli. Este estudio ha permitido caracterizar algunos pasos intermedios de la reacci\u00f3n que no pueden ser individualizados mediante m\u00e9todos experimentales y ha puesto de manifiesto la importancia de ciertos residuos del sustrato en el proceso de interacci\u00f3n con el  enzima.  Esta predicci\u00f3n se ha comprobado mediante estudios experimentales basados en mutag\u00e9nesis dirigida.  5.\tExploraci\u00f3n de modo de uni\u00f3n de varios inhibidores enzim\u00e1ticos de la timidina kinasa mitocondrial humana (tk2) y la timidilato kinasa de mycobacterium tuberculosis mediante t\u00e9cnicas de acoplamiento de ligando y simulaciones de din\u00e1mica molecular. El estudio ha permitido identificar residuos relevantes para un posterior an\u00e1lisis experimental basado en mutag\u00e9nesis dirigida.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudios in silico de la afinidad de distintos ligandos por sus macromoleculas diana<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudios in silico de la afinidad de distintos ligandos por sus macromoleculas diana <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Ana Negri Martinez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Alcal\u00e1<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 18\/12\/2008<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Federico Gago Badenas<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Mar\u00eda  luz Lopez rodriguez <\/li>\n<li>Jos\u00e9 Manuel Sanchez ruiz (vocal)<\/li>\n<li>Antonio Morreale (vocal)<\/li>\n<li>jan Balzarini (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Ana Negri Martinez En la presente tesis se han realizado t\u00e9nicas de mdelado molecular, en combinaci\u00f3n con [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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