{"id":306,"date":"2021-12-01T16:00:59","date_gmt":"2021-12-01T15:00:59","guid":{"rendered":"https:\/\/perso.ens-lyon.fr\/carine.michel\/?p=306"},"modified":"2021-12-01T16:01:06","modified_gmt":"2021-12-01T15:01:06","slug":"recent-developments","status":"publish","type":"post","link":"https:\/\/perso.ens-lyon.fr\/carine.michel\/2021\/12\/01\/recent-developments\/","title":{"rendered":"Recent developments"},"content":{"rendered":"<p>Thanks to our collaboration with <a href=\"http:\/\/perso.ens-lyon.fr\/stephan.steinmann\/\">Stephan Steinmann<\/a> and the intensive work of Carles Aliod Marti, Sarah Blanck, and Paul Clabaut, you can now benefit from our recent developments to:<\/p>\n<ul>\n<li>Dock flexible molecules on a surface, including proton dissociation using <a href=\"https:\/\/dockonsurf.readthedocs.io\/en\/latest\/index.html\">DockOnSurf<\/a><\/li>\n<li>Compute solvation energies contributions on adsorption at the <a href=\"https:\/\/doi.org\/10.1021%2Facs.jctc.0c00632\">MMSolv<\/a> level of theory using <a href=\"https:\/\/github.com\/pclabaut\/SolvHybrid\">SolvHybrid<\/a><\/li>\n<li>Use new force fields for<a href=\"htpps:\/\/doi.org\/10.1021\/acs.jctc.0c00091\"> metal\/water<\/a> and <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcb.1c05156\">oxide\/water<\/a> using CP2K.<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Thanks to our collaboration with Stephan Steinmann and the intensive work of Carles Aliod Marti, Sarah Blanck, and Paul Clabaut, you can now benefit from our recent developments to: Dock flexible molecules on a surface, including proton dissociation using DockOnSurf Compute solvation energies contributions on adsorption at the MMSolv level of theory using SolvHybrid Use [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-306","post","type-post","status-publish","format-standard","hentry","category-non-classe"],"_links":{"self":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/posts\/306","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/comments?post=306"}],"version-history":[{"count":2,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/posts\/306\/revisions"}],"predecessor-version":[{"id":308,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/posts\/306\/revisions\/308"}],"wp:attachment":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/media?parent=306"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/categories?post=306"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/tags?post=306"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}