{"id":81501,"date":"1999-03-12T00:00:00","date_gmt":"1999-03-12T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/analisis-combinatorio-entropico-y-topologico-de-mapas-de-fourier-aplicacion-a-la-resolucion-estructural-y-al-diseno-de-farmacos-anti-vih\/"},"modified":"1999-03-12T00:00:00","modified_gmt":"1999-03-12T00:00:00","slug":"analisis-combinatorio-entropico-y-topologico-de-mapas-de-fourier-aplicacion-a-la-resolucion-estructural-y-al-diseno-de-farmacos-anti-vih","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/analisis-combinatorio-entropico-y-topologico-de-mapas-de-fourier-aplicacion-a-la-resolucion-estructural-y-al-diseno-de-farmacos-anti-vih\/","title":{"rendered":"An\u00e1lisis combinatorio, entr\u00f3pico y topol\u00f3gico de mapas de fourier. aplicaci\u00f3n a la resoluci\u00f3n estructural y al dise\u00f1o de f\u00e1rmacos anti-vih"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Amador Men\u00e9ndez Vel\u00e1zquez <\/strong><\/h2>\n<p>El \u00faltimo paso que requiere intervenci\u00f3n humano en la determinaci\u00f3n de una estructura critalina es la interpretaci\u00f3n de los mapas de fourier, reflejados y resumidos mediante un conjunto de picos en una proyecci\u00f3n adecuada. Se ha utilizado la combinatoria y la teor\u00eda de la informaci\u00f3n en un intento de analizar formalmente la didentificaci\u00f3n y el recuento de las posibles estructuras moleculares que se pueden generar a partir de un conjunto de picos del mapa de fourier. De acuerdo a estos an\u00e1lisis, la inerpretaci\u00f3n de un mapa de fourier es un problema matem\u00e1ticamente irresoluble: hay varios modelos (posibles(sub) grafos moleculares) consistentes con los mismos datos de partida (el conjunto de picos). Para solucionar este problema, los cristl\u00f3grafos tratan de recosntruir la esturcura molecular del mapa de fourier asignando enlaces entre parejas de picos en base a criterios puramente geom\u00e9tricos. Como una nueva aproximaci\u00f3n a la interpreatci\u00f3n de mapas de fourier, hemos utilizado el modelo de enlace qu\u00edmico desarrolaldo por bader. Este modelo presenta la ventaja de que no es necesario inferir el enlace de las distnacias internucleares. Los aspectos m\u00e1s relevantes de la estructura molecular (n\u00facleos, enlaces, anillos y cajas) aparecen reflejados en el campo esclar densidad de carga electr\u00f3nical la topolog\u00eda de la densidad electr\u00f3nica, caracterizada y resumida mediante sus puntos cr\u00edticos, nos pemite pues definir inequ\u00edvocamente con la actividad at\u00f3mica y la estructura molecular. Esta informaci\u00f3n es de especial inter\u00e9s en sistemas estructualmente novedosos. Un algoritmo autom\u00e1tico para el an\u00e1lisis topol\u00f3gico de mapas de fourier ha sido desarrollado e includio en elprogrma dirdif. esta metodolog\u00eda ha sido aplicada con\u00e9xito a una amplia variedad de estructuras cristalina. En la mayor\u00eda de los casos, ha sido posible determinar la estructua completa y la matriz de  conectividades sin la intervenci\u00f3n del usuario.  de<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>An\u00e1lisis combinatorio, entr\u00f3pico y topol\u00f3gico de mapas de fourier. aplicaci\u00f3n a la resoluci\u00f3n estructural y al dise\u00f1o de f\u00e1rmacos anti-vih<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 An\u00e1lisis combinatorio, entr\u00f3pico y topol\u00f3gico de mapas de fourier. aplicaci\u00f3n a la resoluci\u00f3n estructural y al dise\u00f1o de f\u00e1rmacos anti-vih <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Amador Men\u00e9ndez Vel\u00e1zquez <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Oviedo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 03\/12\/1999<\/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>Santiago Garcia Granda<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: ferm\u00edn G\u00f3mez beltr\u00e1n <\/li>\n<li> Piniella febrer Juan  f. (vocal)<\/li>\n<li> Gil \u00e1lvarez pedro \u00e1ngel (vocal)<\/li>\n<li>mart\u00edn Mart\u00ednez ripoll (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Amador Men\u00e9ndez Vel\u00e1zquez El \u00faltimo paso que requiere intervenci\u00f3n humano en la determinaci\u00f3n de una estructura critalina [&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 center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[12152,17670,20483,199,1008,8846,17,457],"tags":[79234,28986,4033,12951,173873,25428],"class_list":["post-81501","post","type-post","status-publish","format-standard","hentry","category-cristalografia","category-diseno-sintesis-y-estudio-de-nuevos-farmacos","category-estructura-cristalina","category-fisica","category-fisica-del-estado-solido","category-oviedo","category-quimica","category-quimica-farmaceutica","tag-amador-menendez-velazquez","tag-fermin-gomez-beltran","tag-gil-alvarez-pedro-angel","tag-martin-Martinez-ripoll","tag-piniella-febrer-juan-f","tag-santiago-garcia-granda"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/81501","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=81501"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/81501\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=81501"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=81501"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=81501"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}