{"id":551,"date":"2023-08-17T10:08:42","date_gmt":"2023-08-17T14:08:42","guid":{"rendered":"https:\/\/sites.temple.edu\/voelzlab\/?p=551"},"modified":"2023-08-17T10:08:44","modified_gmt":"2023-08-17T14:08:44","slug":"new-preprint-on-biceps-with-replica-averaging","status":"publish","type":"post","link":"https:\/\/sites.temple.edu\/voelzlab\/2023\/08\/17\/new-preprint-on-biceps-with-replica-averaging\/","title":{"rendered":"New preprint on BICePs with Replica-averaging"},"content":{"rendered":"\n<p>Our new preprint just dropped on ChemRxiv:<\/p>\n\n\n\n<p><strong>Model selection using replica averaging with Bayesian inference of conformational populations<\/strong>.<br>Raddi RM, Marshall T, Ge Y, Voelz V. <a href=\"https:\/\/doi.org\/10.26434\/chemrxiv-2023-396mm\">https:\/\/doi.org\/10.26434\/chemrxiv-2023-396mm<\/a> <\/p>\n\n\n\n<p>In this work, we describe and demonstrate with examples how equipping our BICePs algorithm with a replica-averaged forward model makes it a Maximum-Entropy reweighting method with some key advantages:<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>It is a post-processing method that does not require restraints implemented inside simulations<\/li>\n\n\n\n<li>Heuristic estimates of uncertainty are not needed; posterior sampling enables learning uncertainties from the data<\/li>\n\n\n\n<li>BICePs has improved likelihood models to account for outliers<\/li>\n\n\n\n<li>The BICePs score can be used for objective model selection<\/li>\n\n\n\n<li>Automated force field and forward model parameterization can be performed using the BICePs score as an objective function.<\/li>\n<\/ul>\n\n\n\n<p>I recently spoke about this work at the ACS Fall 2023 symposium &#8220;Emerging Techniques to Quantify Biomolecular Conformational Ensembles\u201d symposium.\u00a0<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Our new preprint just dropped on ChemRxiv: Model selection using replica averaging with Bayesian inference of conformational populations.Raddi RM, Marshall T, Ge Y, Voelz V. https:\/\/doi.org\/10.26434\/chemrxiv-2023-396mm In this work, we describe and demonstrate with examples how equipping our BICePs algorithm with a replica-averaged forward model makes it a Maximum-Entropy reweighting method with some key advantages: &hellip; <\/p>\n<p class=\"link-more\"><a href=\"https:\/\/sites.temple.edu\/voelzlab\/2023\/08\/17\/new-preprint-on-biceps-with-replica-averaging\/\" class=\"more-link\">Continue reading<span class=\"screen-reader-text\"> &#8220;New preprint on BICePs with Replica-averaging&#8221;<\/span><\/a><\/p>\n","protected":false},"author":1258,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-551","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/posts\/551","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/users\/1258"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/comments?post=551"}],"version-history":[{"count":1,"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/posts\/551\/revisions"}],"predecessor-version":[{"id":552,"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/posts\/551\/revisions\/552"}],"wp:attachment":[{"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/media?parent=551"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/categories?post=551"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/sites.temple.edu\/voelzlab\/wp-json\/wp\/v2\/tags?post=551"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}