{"id":29908,"date":"2018-03-09T09:23:15","date_gmt":"2018-03-09T09:23:15","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/reactividad-de-la-enzima-mandelato-racemasa\/"},"modified":"2018-03-09T09:23:15","modified_gmt":"2018-03-09T09:23:15","slug":"reactividad-de-la-enzima-mandelato-racemasa","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/reactividad-de-la-enzima-mandelato-racemasa\/","title":{"rendered":"Reactividad de la enzima mandelato racemasa"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Xavier Prat Resina <\/strong><\/h2>\n<p>En esta tesis se han dise\u00f1ado y aplicado diferentes herramientas te\u00f3ricas y computacionales para el estudio de la reactividad de la enzima mandelato racemasa.  la enzima mandelato racemasa cataliza la interconversi\u00f3n de los dos enantiomeros (s) y (r) del \u00e1cido mand\u00e9lico a una velocidad parecida. El mecanismo de reacci\u00f3n que se postula experimentalmente pasa por la abstraci\u00f3n de un prot\u00f3n muy poco \u00e1cido. Esta reacci\u00f3n tan poco favorable en medio acuoso la enzima la cataliza a una velocidad sorprendentemente alta.  haciendo un estudio qm\/mm de la reactividad de la enzima se han encontrado los intermedius y las barreras de reacci\u00f3n que permiten deducir tres mecanismos a traves de los cuales el sustrato natural mandelato y otros dos sustratos an\u00e1logos pueden racemizar. Explicamos de qu\u00e9 manera la enzima puede llevar a cabo una cat\u00e1lisis tan efectiva y equivalente para los dos enanti\u00f3meros.  partiendo de la necesidad de mejorar el estudio qm\/mm antrior, sobretodo por lo que respecta a una precisa localizaci\u00f3n de los estados de transici\u00f3n (barreras de reacci\u00f3n), se ha dise\u00f1ado un m\u00e9todo de optimizaci\u00f3n de estructuras para ser aplicado a sistemas de miles \u00e1tomos como lo es nuestra enzima.  el m\u00e9todo llamado micro-iterativo se basa en la b\u00fasqueda seg\u00fan las ecuaciones rational function optimization (rfo) en una zona reducida mientras se minimiza el entorno con un m\u00e9todo computacionalmente barato como el lbfgs. Este m\u00e9todo micro-iterativo ha sido formulado, implementado y testado en sistemas moleculares grandes y peque\u00f1os. Se ha estudiado las diferentes opciones y se ha dado una receta pr\u00e1ctica para su uso en otro tipo de reacciones. tambi\u00e9n se ha justificado su desarrollo poniendo  de relieve las mejores obtenidas con este nuevo m\u00e9todo cuando se comparan los nuevos resultados con los obtenidos en el estudio qm\/mm inicial.  finalmente, la energ\u00eda libre de la reacci\u00f3n enzim\u00e1tica se ha calculado con t\u00e9cnicas de<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Reactividad de la enzima mandelato racemasa<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Reactividad de la enzima mandelato racemasa <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Xavier Prat Resina <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 30\/04\/2004<\/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>Josep Mar\u00eda Lluch L\u00f3pez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: joan Bertr\u00e1n rusca <\/li>\n<li>Francisco Javier Luque garriga (vocal)<\/li>\n<li>Manuel Francisco Ruiz lopez (vocal)<\/li>\n<li> Tu\u00f1\u00f3n Garc\u00eda de vicu\u00f1a ignacio (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Xavier Prat Resina En esta tesis se han dise\u00f1ado y aplicado diferentes herramientas te\u00f3ricas y computacionales para [&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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