{"id":153,"date":"2018-05-03T11:23:36","date_gmt":"2018-05-03T09:23:36","guid":{"rendered":"https:\/\/site.uit.no\/cube\/?page_id=153"},"modified":"2018-05-03T13:02:04","modified_gmt":"2018-05-03T11:02:04","slug":"wp1-reaction-rates","status":"publish","type":"page","link":"https:\/\/site.uit.no\/cube\/about\/wp1-reaction-rates\/","title":{"rendered":"WP1 Reaction rates"},"content":{"rendered":"<p>WP1 will construct structural 3D models, simulate the catalytic reactions, provide detailed analysis of the\u00a0observed thermodynamic activation parameters (<b>\u0394<\/b>G\u2021, <b>\u0394<\/b>H\u2021 and <b>\u0394<\/b>S\u2021) and suggest mutations for experimental\u00a0investigation in <a href=\"https:\/\/site.uit.no\/cube\/about\/wp4-experimental-design\/\">WP4<\/a>. Here the empirical valence bond (EVB) method will be utilised beneficially. EVB relies on\u00a0parameterization of a suitable\u00a0reference reaction,\u00a0either ab initio\u00a0surfaces or experimental rate constants, to reproduce the activation barrier and reaction free energy.\u00a0Once this\u00a0has been obtained, three distinct stages are required. Stage 1 involves the process of building and\u00a0parameterizing the molecular system, calibration of EVB Hamiltonian to get the activation free energy, Stage\u00a02 repeats the simulations at different temperatures to get the entalpic and entropic contributions, and Stage 3\u00a0analysis of the simulations and simulations of suggested mutations. Mutations predicted to affect the\u00a0enthalpy-entropy balance will then be passed on to <a href=\"https:\/\/site.uit.no\/cube\/about\/wp4-experimental-design\/\">WP4<\/a> for experimental testing.<\/p>\n<p><img fetchpriority=\"high\" decoding=\"async\" class=\"aligncenter size-large wp-image-181\" src=\"https:\/\/site.uit.no\/cube\/wp-content\/uploads\/sites\/364\/2018\/05\/workflow-1024x278.png\" alt=\"\" width=\"1024\" height=\"278\" srcset=\"https:\/\/site.uit.no\/cube\/wp-content\/uploads\/sites\/364\/2018\/05\/workflow-1024x278.png 1024w, https:\/\/site.uit.no\/cube\/wp-content\/uploads\/sites\/364\/2018\/05\/workflow-300x81.png 300w, https:\/\/site.uit.no\/cube\/wp-content\/uploads\/sites\/364\/2018\/05\/workflow-768x208.png 768w, https:\/\/site.uit.no\/cube\/wp-content\/uploads\/sites\/364\/2018\/05\/workflow.png 1448w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/p>\n","protected":false},"excerpt":{"rendered":"<p>WP1 will construct structural 3D models, simulate the catalytic reactions, provide detailed analysis of the\u00a0observed thermodynamic activation parameters (\u0394G\u2021, \u0394H\u2021 and \u0394S\u2021) and suggest mutations for experimental\u00a0investigation in WP4. Here the empirical valence bond (EVB) method will be utilised beneficially. &hellip; <a href=\"https:\/\/site.uit.no\/cube\/about\/wp1-reaction-rates\/\">Continued<\/a><\/p>\n","protected":false},"author":862,"featured_media":0,"parent":26,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-fullwidth.php","meta":{"footnotes":""},"class_list":["post-153","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/153","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/users\/862"}],"replies":[{"embeddable":true,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/comments?post=153"}],"version-history":[{"count":3,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/153\/revisions"}],"predecessor-version":[{"id":182,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/153\/revisions\/182"}],"up":[{"embeddable":true,"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/pages\/26"}],"wp:attachment":[{"href":"https:\/\/site.uit.no\/cube\/wp-json\/wp\/v2\/media?parent=153"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}