{"id":134,"date":"2024-10-28T10:47:20","date_gmt":"2024-10-28T09:47:20","guid":{"rendered":"http:\/\/wwww.icp.universite-paris-saclay.fr\/theosim\/?page_id=134"},"modified":"2024-11-12T10:54:15","modified_gmt":"2024-11-12T09:54:15","slug":"modelisation-de-la-chimie-radio-induite","status":"publish","type":"page","link":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/axes-scientifiques\/matiere-complexe-sous-irradiation-ionisante\/modelisation-de-la-chimie-radio-induite\/","title":{"rendered":"Mod\u00e9lisation de la chimie radio-induite"},"content":{"rendered":"<div id=\"pl-134\"  class=\"panel-layout\" ><div id=\"pg-134-0\"  class=\"panel-grid panel-no-style\" ><div id=\"pgc-134-0-0\"  class=\"panel-grid-cell\" ><div id=\"panel-134-0-0-0\" class=\"so-panel widget widget_sow-editor panel-first-child\" data-index=\"0\" ><div\n\t\t\t\n\t\t\tclass=\"so-widget-sow-editor so-widget-sow-editor-base\"\n\t\t\t\n\t\t><h3 class=\"widget-title\">Mod\u00e9lisation de la chimie radio-induite<\/h3>\n<div class=\"siteorigin-widget-tinymce textwidget\">\n\t<p>La radiolyse puls\u00e9e de mol\u00e9cules en solution, pratiqu\u00e9e \u00e0 <a href=\"https:\/\/www.icp.universite-paris-saclay.fr\/elyse\/\" target=\"_blank\" rel=\"noopener\">ELYSE<\/a>, qu\u2019elle soit r\u00e9ductrice ou oxydante, produit des esp\u00e8ces radicalaires \u00e0 courte dur\u00e9e de vie, caract\u00e9ris\u00e9es par leurs spectres d\u2019absorption. Ces esp\u00e8ces transitoires sont parfois exotiques, et la simulation mol\u00e9culaire permet de tester et de discriminer diverses esp\u00e8ces candidates. Nous avons mis au point il y a plusieurs ann\u00e9es une m\u00e9thode efficace de simulation de ces esp\u00e8ces, avec simulation Monte-Carlo classique du solut\u00e9, calcul DFT de son syst\u00e8me \u00e9lectronique et r\u00e9duction du solvant \u00e0 un continu polarisable.\u00a0 Avec cette m\u00e9thode nous avons pu calculer et comparer les spectres de deux peptides inverses, valine \u2013 m\u00e9thionine et m\u00e9thionine \u2013 valine, qui sont tr\u00e8s diff\u00e9rents[<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.9b07014\" target=\"_blank\" rel=\"noopener\">Archirel2019<\/a>]. Nous avons pu pr\u00e9dire le spectre du radical Ag<sup>II<\/sup>(CN)<sub>2<\/sub><sup>\u2022<\/sup>, qui a \u00e9t\u00e9 observ\u00e9 \u00e0 la suite des simulations \u00a0[<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.0c08038\" target=\"_blank\" rel=\"noopener\">L\u00e9onard2020<\/a>]. Nous avons \u00e9tudi\u00e9 l\u2019oxydation d\u2019un antioxydant : la crocine, qui est un poly\u00e8ne, muni de deux sucres, les gentiobioses. Nous avons pu calculer le spectre de l\u2019esp\u00e8ce oxyd\u00e9e par le radical OH<sup>\u2022<\/sup> et en d\u00e9duire le m\u00e9canisme subtil d\u2019oxydation, que nous avons appel\u00e9 m\u00e9canisme \u2018gouvern\u00e9 par les sucres\u2019 [<a href=\"https:\/\/doi.org\/10.3390\/antiox12061202\" target=\"_blank\" rel=\"noopener\">Al Gharib2023<\/a>].<\/p>\n<\/div>\n<\/div><\/div><div id=\"panel-134-0-0-1\" class=\"so-panel widget widget_sow-image\" data-index=\"1\" ><div\n\t\t\t\n\t\t\tclass=\"so-widget-sow-image so-widget-sow-image-default-c67d20f9f743-134\"\n\t\t\t\n\t\t>\n<div class=\"sow-image-container\">\n\t\t<img \n\tsrc=\"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-content\/uploads\/sites\/3\/2024\/10\/AS2-3.png\" width=\"500\" height=\"360\" srcset=\"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-content\/uploads\/sites\/3\/2024\/10\/AS2-3.png 500w, https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-content\/uploads\/sites\/3\/2024\/10\/AS2-3-300x216.png 300w\" sizes=\"(max-width: 500px) 100vw, 500px\" alt=\"\" \t\tclass=\"so-widget-image\"\/>\n\t<\/div>\n\n<\/div><\/div><div id=\"panel-134-0-0-2\" class=\"so-panel widget widget_sow-editor\" data-index=\"2\" ><div\n\t\t\t\n\t\t\tclass=\"so-widget-sow-editor so-widget-sow-editor-base\"\n\t\t\t\n\t\t>\n<div class=\"siteorigin-widget-tinymce textwidget\">\n\t<p style=\"text-align: center;\"><em>Comparaison th\u00e9orie-exp\u00e9rience de l\u2019oxydation du cyanure d'argent Ag(CN)<sub>2<\/sub><sup>-<\/sup> par le radical OH\u00b0.<\/em><\/p>\n<\/div>\n<\/div><\/div><div id=\"panel-134-0-0-3\" class=\"so-panel widget widget_sow-editor panel-last-child\" data-index=\"3\" ><div class=\"panel-widget-style panel-widget-style-for-134-0-0-3\" ><div\n\t\t\t\n\t\t\tclass=\"so-widget-sow-editor so-widget-sow-editor-base\"\n\t\t\t\n\t\t><h3 class=\"widget-title\">Collaborations<\/h3>\n<div class=\"siteorigin-widget-tinymce textwidget\">\n\t<p>Mehran\u00a0Mostafavi (TEMiC, ICP) et Chantal Hou\u00e9e Levin (CPSysBio, ICP)<\/p>\n<\/div>\n<\/div><\/div><\/div><\/div><\/div><\/div>","protected":false},"excerpt":{"rendered":"<p>La radiolyse puls\u00e9e de mol\u00e9cules en solution, pratiqu\u00e9e \u00e0 ELYSE, qu\u2019elle soit r\u00e9ductrice ou oxydante, produit des esp\u00e8ces radicalaires \u00e0 courte dur\u00e9e de vie, caract\u00e9ris\u00e9es par leurs spectres d\u2019absorption. Ces esp\u00e8ces transitoires sont parfois exotiques, et la simulation mol\u00e9culaire permet de tester et de discriminer diverses esp\u00e8ces candidates. Nous avons mis au point il y&hellip;&nbsp;<a href=\"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/axes-scientifiques\/matiere-complexe-sous-irradiation-ionisante\/modelisation-de-la-chimie-radio-induite\/\" rel=\"bookmark\">Lire la suite &raquo;<span class=\"screen-reader-text\">Mod\u00e9lisation de la chimie radio-induite<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":117,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"off","neve_meta_content_width":100,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","footnotes":""},"class_list":["post-134","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/134","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/comments?post=134"}],"version-history":[{"count":2,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/134\/revisions"}],"predecessor-version":[{"id":235,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/134\/revisions\/235"}],"up":[{"embeddable":true,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/117"}],"wp:attachment":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/media?parent=134"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}