{"id":74508,"date":"2005-10-06T00:00:00","date_gmt":"2005-10-06T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-teorico-del-mecanismo-de-reaccion-de-la-enzima-catecol-o-metiltransferasa\/"},"modified":"2005-10-06T00:00:00","modified_gmt":"2005-10-06T00:00:00","slug":"estudio-teorico-del-mecanismo-de-reaccion-de-la-enzima-catecol-o-metiltransferasa","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/estudio-teorico-del-mecanismo-de-reaccion-de-la-enzima-catecol-o-metiltransferasa\/","title":{"rendered":"Estudio teorico del mecanismo de reacci\u00f3n de la enzima catecol o metiltransferasa"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Mar\u00eda Teresa Roca Moliner <\/strong><\/h2>\n<p>La tesis doctoral, consiste en un estudio de la reacci\u00f3n de transferencia de medio entre el cofactor s-adenosilmetionian (sam) y el sustrato catecolato mediante la metodolog\u00eda h\u00edbrida mec\u00e1nica cu\u00e1ntica\/mec\u00e1nica molecular (quatum mechanical\/molecular mechanical, qm\/mm).  inicialmente se ha explorado y caracterizado la superficie de energ\u00eda potencial mediante el empleo de la combinaci\u00f3n de los programas charmm\/grace y posteriormente se ha obtenido el perfil de energ\u00eda libre tanto en medio enzim\u00e1tico como en disoluci\u00f3n acuosa mediante el uso del programa dynamo. Tras un an\u00e1lisis de la reorganizaci\u00f3n de la enzima y la preorganizaci\u00f3n del sustrato sobre esta reacci\u00f3n sn2 se ha esclarecido su contribuci\u00f3n en la cat\u00e1lisis. Adem\u00e1s, a partir de la evoluci\u00f3n del efecto din\u00e1mico de la reacci\u00f3n se ha obtenido una estimaci\u00f3n de las desviaciones de la teor\u00eda del estado de transici\u00f3n y tambi\u00e9n se ha podido explicar su contribuci\u00f3n en la cat\u00e1lisis enzim\u00e1tica. por \u00faltimo, se han calculado los efectos isot\u00f3picos cin\u00e9ticos y los resultados obtenidos se han comparado con los datos experimentales. La concordancia de los valores nos permite establecer una metodolog\u00eda general de trabajo para llevar a cabo el estudio de reacciones qu\u00edmicas en medios condensados.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio teorico del mecanismo de reacci\u00f3n de la enzima catecol o metiltransferasa<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio teorico del mecanismo de reacci\u00f3n de la enzima catecol o metiltransferasa <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Mar\u00eda Teresa Roca Moliner <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Jaume i de castell\u00f3n<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 10\/06\/2005<\/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>Vicente Moliner Iba\u00f1ez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan Bertr\u00e1n rusca <\/li>\n<li>ian henderson Williams (vocal)<\/li>\n<li>estanislao Silla santos (vocal)<\/li>\n<li>nino Russo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Mar\u00eda Teresa Roca Moliner La tesis doctoral, consiste en un estudio de la reacci\u00f3n de transferencia de [&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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