{"id":251,"date":"2021-12-02T16:22:42","date_gmt":"2021-12-02T16:22:42","guid":{"rendered":"https:\/\/academia.utp.edu.co\/semillerogifes\/?page_id=251"},"modified":"2022-02-02T17:32:25","modified_gmt":"2022-02-02T22:32:25","slug":"quimica-computacional","status":"publish","type":"page","link":"https:\/\/academia.utp.edu.co\/semillerogifes\/quimica-computacional\/","title":{"rendered":"Qu\u00edmica Computacional"},"content":{"rendered":"\n<p class=\"has-text-align-left has-medium-font-size\"><strong>\u00bfC\u00f3mo se desarrolla?<\/strong><\/p>\n\n\n\n<p class=\"has-text-align-left has-medium-font-size\">La l\u00ednea de qu\u00edmica computacional trabaja con el estudio a nivel molecular de las interacciones, propiedades, y reacciones\u00a0qu\u00edmicas de mol\u00e9culas\u00a0org\u00e1nicas e inorg\u00e1nicas por m\u00e9todos\u00a0DFT. Tambi\u00e9n, se analiza las propiedades de materiales en estado s\u00f3lido.\u00a0<br><\/p>\n\n\n\n<p class=\"has-text-align-left has-medium-font-size\">En el grupo realizamos estudios de quimioinform\u00e1tica de acoplamiento molecular prote\u00edna-ligando, aplicaciones de m\u00e9todos\u00a0QSAR para predicciones de propiedades moleculares, y cribado virtual.\u00a0<\/p>\n\n\n\n<p class=\"has-medium-font-size\">1. Hemos realizado capacitaciones\u00a0en el semillero de acoplamiento molecular prote\u00edna &#8211; ligando, para analizar la biodegradaci\u00f3n in silico de contaminantes emergentes.\u00a0<\/p>\n\n\n\n<p class=\"has-medium-font-size\">2. El grupo cuenta con 1 tesis de doctorado que realiza parte de su desarrollo con qu\u00edmica computacional. La tesis utiliza DFT para explicar las interacciones entre pol\u00edmeros\u00a0y mon\u00f3meros como pol\u00edmeros supramoleculares.\u00a0<\/p>\n\n\n\n<p class=\"has-medium-font-size\">3. El grupo cuenta con 1 tesis de doctorado en quimioinform\u00e1tica en desarrollo, para implementar una base de datos de metabolitos\u00a0secundarios de plantas end\u00e9micas del eje cafetero.<\/p>\n\n\n\n<p class=\"has-medium-font-size\">4. El grupo trabaja con los software: Gaussian 16 (estudio de mol\u00e9culas, y macromol\u00e9culas), WIEN2K (estudio de estado s\u00f3lido). Pr\u00f3ximamente tendremos: AMBER (estudio de biomol\u00e9culas\u00a0y din\u00e1mica molecular), y YASARA (estudio de biomol\u00e9culas, din\u00e1mica molecular y acoplamiento molecular).\u00a0<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u00bfC\u00f3mo se desarrolla? La l\u00ednea de qu\u00edmica computacional trabaja con el estudio a nivel molecular de las interacciones, propiedades, y reacciones\u00a0qu\u00edmicas de mol\u00e9culas\u00a0org\u00e1nicas e inorg\u00e1nicas por m\u00e9todos\u00a0DFT. Tambi\u00e9n, se analiza [&hellip;]<\/p>\n","protected":false},"author":1611,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"default","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":"","ast-disable-related-posts":"","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-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-opacity":"","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-opacity":"","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-opacity":"","overlay-gradient":""}},"ast-content-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-opacity":"","overlay-gradient":""},"tablet":{"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-opacity":"","overlay-gradient":""},"mobile":{"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-opacity":"","overlay-gradient":""}},"footnotes":""},"class_list":["post-251","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/pages\/251","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/users\/1611"}],"replies":[{"embeddable":true,"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/comments?post=251"}],"version-history":[{"count":6,"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/pages\/251\/revisions"}],"predecessor-version":[{"id":2761,"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/pages\/251\/revisions\/2761"}],"wp:attachment":[{"href":"https:\/\/academia.utp.edu.co\/semillerogifes\/wp-json\/wp\/v2\/media?parent=251"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}