{"id":5481,"date":"2013-05-01T09:03:37","date_gmt":"2013-05-01T07:03:37","guid":{"rendered":"http:\/\/10.128.3.28\/?p=5481"},"modified":"2025-01-23T10:25:37","modified_gmt":"2025-01-23T09:25:37","slug":"lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares","status":"publish","type":"post","link":"https:\/\/computaex.es\/en\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/","title":{"rendered":"LUSITANIA modela por primera vez la reactividad qu\u00edmica en el interior de c\u00e1psulas moleculares"},"content":{"rendered":"<p>En los \u00faltimos a\u00f1os se ha desarrollado un nuevo m\u00e9todo para catalizar reacciones qu\u00edmicas. Se trata de los denominados \u201cmatraces\u201d o \u201cc\u00e1psulas\u201d moleculares. \u00c9stos consisten en estructuras moleculares que forman una cavidad en su interior, donde se alojan los reactivos y tienen lugar las transformaciones, de forma similar a lo que ocurre en la naturaleza en el caso de las reacciones biocatalizadas por enzimas.<\/p>\n<p>El mecanismo mediante el que las c\u00e1psulas moleculares aceleran las reacciones es tema de debate. Sin embargo, su estudio a trav\u00e9s de m\u00e9todos computacionales no se hab\u00eda abordado hasta el momento debido al elevado n\u00famero de \u00e1tomos que son necesarios para la modelizaci\u00f3n, lo que hace que el coste computacional sea demasiado elevado.<\/p>\n<p><a class=\"views-ajax-processed-processed\" title=\"C\u00e1lculos de Qu\u00edmica Computacional en Quorex\" href=\"\/en\/proyectos\/quorex\/\">C\u00e1lculos de Qu\u00edmica Computacional<\/a>\u00a0realizados en el\u00a0<a class=\"views-ajax-processed-processed\" href=\"\/en\/cenits\/lusitania\/\">supercomputador LUSITANIA<\/a>\u00a0por investigadores del\u00a0<a class=\"views-ajax-processed-processed\" title=\"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica\" href=\"http:\/\/www.unex.es\/investigacion\/grupos\/quorex\/\">Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica<\/a>\u00a0of the\u00a0<a class=\"views-ajax-processed-processed\" title=\"P\u00e1gina oficial de la Universidad de Extremadura\" href=\"http:\/\/www.unex.es\/\">Universidad de Extremadura<\/a>\u00a0han permitido modelar por primera vez una reacci\u00f3n qu\u00edmica en el interior de una de estas macromol\u00e9culas. Concretamente, se ha estudiado la cicloadici\u00f3n de alquinos con azidas, que da lugar a triazoles, compuestos muy valiosos desde el punto de vista biom\u00e9dico.<\/p>\n<p>Los resultados han sido publicados en la prestigiosa revista internacional\u00a0<a class=\"views-ajax-processed-processed\" title=\"Organic and Biomolecular Chemistry\" href=\"http:\/\/\/en\/pubs.rsc.org\/en\/journals\/journalissues\/ob\/\">Organic and Biomolecular Chemistry<\/a>, de la\u00a0<a class=\"views-ajax-processed-processed\" title=\"Royal Society of Chemistry\" href=\"http:\/\/\/en\/pubs.rsc.org\/\">Royal Society of Chemistry<\/a>.<\/p>\n<p>Para acceder a la publicaci\u00f3n:<\/p>\n<ul>\n<li><a class=\"views-ajax-processed-processed\" href=\"\/en\/enlaces\/publicaciones\/enhanced-reactivity-and-selectivity-triazole-formation-molecular-flasks-theore\/\">On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale<\/a><\/li>\n<\/ul>\n<p>Enlaces de inter\u00e9s:<\/p>\n<ul>\n<li><a class=\"views-ajax-processed-processed\" title=\"Grupo de investigaci\u00f3n QUOREX\" href=\"\/en\/proyectos\/quorex\/\">Grupo de investigaci\u00f3n QUOREX de Qu\u00edmica Org\u00e1nica<\/a>.<\/li>\n<li><a class=\"views-ajax-processed-processed\" title=\"Mechanistic Insights on Azide\u2212Nitrile Cycloadditions: On the Dialkyltin Oxide\u2212Trimethylsilyl Azide Route and a New Vilsmeier\u2212Haack-Type Organocatalyst\" href=\"\/en\/enlaces\/publicaciones\/mechanistic-insights-azide%E2%88%92nitrile-cycloadditions-dialkyltin-oxide%E2%88%92trimethyl\/\">Mechanistic Insights on Azide\u2212Nitrile Cycloadditions: On the Dialkyltin Oxide\u2212Trimethylsilyl Azide Route and a New Vilsmeier\u2212Haack-Type Organocatalyst<\/a><\/li>\n<li><a class=\"views-ajax-processed-processed\" title=\"A Unified Mechanistic View on the Morita-Baylis-Hillman Reaction: Computational and Experimental Investigations\" href=\"\/en\/enlaces\/publicaciones\/unified-mechanistic-view-morita-baylis-hillman-reaction-computational-and-ex\/\">A Unified Mechanistic View on the Morita-Baylis-Hillman Reaction: Computational and Experimental Investigations<\/a><\/li>\n<\/ul>","protected":false},"excerpt":{"rendered":"<p>En los \u00faltimos a\u00f1os se ha desarrollado un nuevo m\u00e9todo para catalizar reacciones qu\u00edmicas. Se trata de los denominados \u201cmatraces\u201d o \u201cc\u00e1psulas\u201d moleculares. \u00c9stos consisten en estructuras moleculares que forman &#8230;<\/p>","protected":false},"author":1,"featured_media":5483,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[84],"tags":[],"class_list":["post-5481","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-supercomputacion"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>LUSITANIA modela por primera vez la reactividad qu\u00edmica en el interior de c\u00e1psulas moleculares - Fundaci\u00f3n COMPUTAEX<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/computaex.es\/en\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"LUSITANIA modela por primera vez la reactividad qu\u00edmica en el interior de c\u00e1psulas moleculares - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"En los \u00faltimos a\u00f1os se ha desarrollado un nuevo m\u00e9todo para catalizar reacciones qu\u00edmicas. Se trata de los denominados \u201cmatraces\u201d o \u201cc\u00e1psulas\u201d moleculares. \u00c9stos consisten en estructuras moleculares que forman ...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/computaex.es\/en\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/\" \/>\n<meta property=\"og:site_name\" content=\"Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"article:publisher\" content=\"https:\/\/m.facebook.com\/computaex\/\" \/>\n<meta property=\"article:published_time\" content=\"2013-05-01T07:03:37+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2025-01-23T09:25:37+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/01\/capsulas-moleculares.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"185\" \/>\n\t<meta property=\"og:image:height\" content=\"115\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"author\" content=\"COMPUTAEX\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:creator\" content=\"@computaex\" \/>\n<meta name=\"twitter:site\" content=\"@computaex\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"COMPUTAEX\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/computaex.es\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/computaex.es\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/\"},\"author\":{\"name\":\"COMPUTAEX\",\"@id\":\"https:\/\/computaex.es\/#\/schema\/person\/56c40e6e76e66bddcd36a39cb6d96e54\"},\"headline\":\"LUSITANIA modela por primera vez la reactividad qu\u00edmica en el interior de c\u00e1psulas moleculares\",\"datePublished\":\"2013-05-01T07:03:37+00:00\",\"dateModified\":\"2025-01-23T09:25:37+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/computaex.es\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/\"},\"wordCount\":303,\"publisher\":{\"@id\":\"https:\/\/computaex.es\/#organization\"},\"image\":{\"@id\":\"https:\/\/computaex.es\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/01\/capsulas-moleculares.jpg\",\"articleSection\":[\"Supercomputaci\u00f3n\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/computaex.es\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/\",\"url\":\"https:\/\/computaex.es\/supercomputacion\/lusitania-modela-por-primera-vez-la-reactividad-quimica-en-el-interior-de-capsulas-moleculares\/\",\"name\":\"LUSITANIA modela por primera vez la reactividad qu\u00edmica en el interior de c\u00e1psulas moleculares - 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