{"id":11164,"date":"2001-07-06T00:00:00","date_gmt":"2001-07-06T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/hdrolisis-y-aminolisis-de-antibioticos-beta-lactamicos-una-aproximacion-teorica\/"},"modified":"2001-07-06T00:00:00","modified_gmt":"2001-07-06T00:00:00","slug":"hdrolisis-y-aminolisis-de-antibioticos-beta-lactamicos-una-aproximacion-teorica","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/ciencias-de-la-vida\/hdrolisis-y-aminolisis-de-antibioticos-beta-lactamicos-una-aproximacion-teorica\/","title":{"rendered":"\u00abhdrolisis y aminolisis de antibioticos beta-lactamicos. una aproximacion teorica\u00bb"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Natalia Diaz Fernandez <\/strong><\/h2>\n<p>En esta tesis se han estudiado las reacciones de hidr\u00f3lisis y aminolisis de b-lactamas utilizando distintas metodolog\u00edas de la quimica computacional. dentro de la teoria del funcional de la densidad (dft),los niveles de calculo b3lyp\/6-31g** y b3lyp\/6-31+g* fueron ampliamente utilizados en el estudio de sistemas neutros y ani\u00f3nicos, respectivamente. Estos niveles de calculo fueron previamente calibrados mediante la comparaci\u00f3n con resultados obtenidos en sistemas de peque\u00f1o tama\u00f1o con otros metodos ab initio mas sofisticados como el g2(mp2,svp). Con el fin de estudiar las reacciones de hidr\u00f3lisis y aminolisis de b-lactamas en disolucion acuosa, se calcularon las energias de solvatacion de las distintas estructuras obtenidas en vacio mediante metodos hibridos continuos. Por otro lado, los efectos del entorno sobre los procesos de hidr\u00f3lisis y aminolisis en proteinas se modelizaron inicialmente mediante metodos hibridos discretos, mecanica cuantica\/mecanica molecular (qm\/mm), que combinaban el hamiltoniano semiempirico pm3 y el campo de fuerzas amber. Posteriormente, sobre los sistemas proteina-substrato ya relajados se realizaron calculos puntuales semiempiricos (qm) mediante una tecnica linear-scaling, obteniendo asi una descripcion compensada de los efectos de la proteina y del disolvente sobre las energias.  los resultados qm nos permitieron discutir el impacto cinetico de varios de los substituyentes del anillo b-lactamico presentes en antibioticos como las penicilinas y las monobactamas. En terminos de la estructura y la energia de los estados de transici\u00f3n que controlan la velocidad de las reacciones de hidr\u00f3lisis y aminolisis en disolucion acuosa, se pudieron explicar las observaciones experimentales mas importantes, completando as\u00ed las propuestas mecanisticas previas. A continuaci\u00f3n, se estudio la reacci\u00f3n de aminolisis entre la albumina humana (hsa) y la benzilpenicilina, dado que este proceso esta implicado en las reac<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>\u00abhdrolisis y aminolisis de antibioticos beta-lactamicos. una aproximacion teorica\u00bb<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 \u00abhdrolisis y aminolisis de antibioticos beta-lactamicos. una aproximacion teorica\u00bb <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Natalia Diaz Fernandez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Oviedo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 07\/06\/2001<\/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> Sordo Gonzalo Tomas Luis<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: manuel Ruiz lopez <\/li>\n<li> Sanchez perez Luis Mar\u00eda (vocal)<\/li>\n<li>mercedes Campillo grau (vocal)<\/li>\n<li> Tu\u00f1on garcia de vicu\u00f1a ignacio nilo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Natalia Diaz Fernandez En esta tesis se han estudiado las reacciones de hidr\u00f3lisis y aminolisis de b-lactamas [&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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