{"id":56126,"date":"2018-03-09T22:43:51","date_gmt":"2018-03-09T22:43:51","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/a-bottom-up-physical-approach-from-small-peptides-to-proteins-methods-and-ab-initio-potentials\/"},"modified":"2018-03-09T22:43:51","modified_gmt":"2018-03-09T22:43:51","slug":"a-bottom-up-physical-approach-from-small-peptides-to-proteins-methods-and-ab-initio-potentials","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/mecanica-estadistica\/a-bottom-up-physical-approach-from-small-peptides-to-proteins-methods-and-ab-initio-potentials\/","title":{"rendered":"A bottom-up physical approach from small peptides to proteins. methods and ab initio potentials."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Pablo Echenique Robba <\/strong><\/h2>\n<p>En esta tesis se desarrollan, en primer lugar, una serie de herramientas anal\u00edticas y computacionales para simular macromol\u00e9culas biol\u00f3gicas y con la vista puesta en el problema del plegamiento de las prote\u00ednas. As\u00ed, se introduce un criterio estad\u00edstico (distancia) que permite comparar de forma f\u00edsicamente significativa diferentes energ\u00edas potenciales en sistemas complejos. A continuaci\u00f3n, se presenta un esquema de coordenadas internas para mol\u00e9culas org\u00e1nicas generales (denominado sasmic) que permite separar maximalmente los movimientos \u00absoft\u00bb de los \u00abhard\u00bb y que facilita la imposici\u00f3n de ligaduras hol\u00f3nomas sobre el sistema. En \u00faltimo lugar, en el apartado de herramientas, se demuestra un resultado matem\u00e1tico acerca de la factorizaci\u00f3n de las coordenadas externas en los determinantes de tensores m\u00e9tricos que aparecen al integrar los momentos en modelos de mec\u00e1nica estad\u00edstica ligados. estas herramientas se utilizan en dos problemas pr\u00e1cticos, usando como sistema el dip\u00e9ptido modelo formil-l-alanina-amida: primero, se eval\u00faa la dependencia conformacional de los t\u00e9rminos correctivos a la superficie de energ\u00eda potencial que provienen de los determinantes de tensores m\u00e9tricos mencionados arriba y, para finalizar, se realiza un estudio de la eficiencia de diferentes \u00abmodel chemistries\u00bb de qu\u00edmica cu\u00e1ntica con los m\u00e9todos rhf y mp2 y bases de pople.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>A bottom-up physical approach from small peptides to proteins. methods and ab initio potentials.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 A bottom-up physical approach from small peptides to proteins. methods and ab initio potentials. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Pablo Echenique Robba <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Zaragoza<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 15\/12\/2006<\/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> Alonso Buj Jos\u00e9 Luis<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: modesto Orozco l\u00f3pez <\/li>\n<li>enrique Lomba Garc\u00eda (vocal)<\/li>\n<li>andr\u00e1s Perczel (vocal)<\/li>\n<li>Fernando Falceto blecua (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Pablo Echenique Robba En esta tesis se desarrollan, en primer lugar, una serie de herramientas anal\u00edticas y [&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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