{"id":83948,"date":"2018-03-10T00:08:08","date_gmt":"2018-03-10T00:08:08","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/caracteritzacio-de-les-propietats-electroniques-i-nuclears-dels-ponts-dahidrogen-de-barrera-baixa-un-recorregut-des-de-les-molecules-en-fase-gas-fins-la-catalisi-enzimatica\/"},"modified":"2018-03-10T00:08:08","modified_gmt":"2018-03-10T00:08:08","slug":"caracteritzacio-de-les-propietats-electroniques-i-nuclears-dels-ponts-dahidrogen-de-barrera-baixa-un-recorregut-des-de-les-molecules-en-fase-gas-fins-la-catalisi-enzimatica","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/caracteritzacio-de-les-propietats-electroniques-i-nuclears-dels-ponts-dahidrogen-de-barrera-baixa-un-recorregut-des-de-les-molecules-en-fase-gas-fins-la-catalisi-enzimatica\/","title":{"rendered":"\u00ab\u00bbcaracteritzaci\u00f3 de les propietats electr\u00f3niques i nuclears dels ponts d\u00c2\u00bfhidrogen de barrera baixa: un recorregut des de les mol\u00e9cules en fase gas fins la cat\u00e1lisi enzim\u00e1tica."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Mireia Garc\u00eda Viloca <\/strong><\/h2>\n<p>El objetivo de la tesis se centra en el estudio te\u00f3rico de un caso especial de puentes de hidr\u00f3geno llamado puentes de hidr\u00f3geno de barrera baja(low-barrier hydrogen bonds, lbhbs en ingles), a los que se atribuye un papel catal\u00edtico muy importante en algunas reacciones enzim\u00e1ticas. Hemos estudiado las propiedades electr\u00f3nicas y nucleares de sistemas modelo que contienen un lbhb en fase gas, mediante c\u00e1lculos cu\u00e1nticos electr\u00f3nicos i nucleares. Tambi\u00e9n se ha investigado el efecto del disolvente en la simetria de un puente de hidr\u00f3geno intramolecular que \u00e9s un lbhb en fase gas. Hemos comparado los resultados de un modelo que representa el disolvente como un continuo polarizable con los resultados de un modelo donde se representan expl\u00edcitamente las moleculas de disolvente. El modelo discreto se ha construido mediante la metodolog\u00eda qm\/mm. Finalmente hemos simulado la reacci\u00f3n catalizada por el encima mandelato racemasa. Concretamente, se han calculado los perfiles de energia potencial qm\/mm de diferentes mecanismos de reacci\u00f3n en el centro activo del enzima nativo de un mutante. El objetivo de este \u00faltimo estudio ha sido clarificar el papel catal\u00edtico de un puente de hidr\u00f3geno que se ha propuesto como lbhb.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>\u00ab\u00bbcaracteritzaci\u00f3 de les propietats electr\u00f3niques i nuclears dels ponts d\u00c2\u00bfhidrogen de barrera baixa: un recorregut des de les mol\u00e9cules en fase gas fins la cat\u00e1lisi enzim\u00e1tica.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 \u00ab\u00bbcaracteritzaci\u00f3 de les propietats electr\u00f3niques i nuclears dels ponts d\u00c2\u00bfhidrogen de barrera baixa: un recorregut des de les mol\u00e9cules en fase gas fins la cat\u00e1lisi enzim\u00e1tica. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Mireia Garc\u00eda Viloca <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 29\/03\/2000<\/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>Angels Gonzalez Lafont<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan Bertr\u00e1n rusca <\/li>\n<li>agusti Lledos falco (vocal)<\/li>\n<li>Juan  Jes\u00fas Perez gonzalez (vocal)<\/li>\n<li>  (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Mireia Garc\u00eda Viloca El objetivo de la tesis se centra en el estudio te\u00f3rico de un caso [&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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