{"id":40,"date":"2018-02-06T10:02:19","date_gmt":"2018-02-06T15:02:19","guid":{"rendered":"https:\/\/sites.bu.edu\/cui-group\/?page_id=40"},"modified":"2018-07-05T13:06:02","modified_gmt":"2018-07-05T17:06:02","slug":"res_qmmm","status":"publish","type":"page","link":"https:\/\/sites.bu.edu\/cui-group\/research\/res_qmmm\/","title":{"rendered":"Hybrid QM\/MM"},"content":{"rendered":"<div style=\"text-align: justify;\">\n<p>Development of hybrid Quantum Mechanics\/Molecular Mechanics (QM\/MM) methods has been an important part of our research. Many studies have demonstrated the unique value of QM\/MM methods in solving fascinating biophysics and chemical problems. Our goal is to systematically improve the <a href=\"\/cui-group\/pappers\/#paper_216\">accuracy and flexibility of such methods<\/a> for the analysis of increasingly complex systems.<\/p>\n<p><a href=\"\/cui-group\/files\/2018\/02\/jpc06.jpg\"><img loading=\"lazy\" src=\"\/cui-group\/files\/2018\/02\/jpc06.jpg\" height=\"419\" width=\"350\" align=\"middle\" style=\"float: left; padding-right: 15px;\"><\/a><\/p>\n<p>Currently, several specific areas are bing explored.<\/p>\n<ol>\n<li>Improvements of <a href=\"\/cui-group\/papers\/#paper_203\"><u>DFTB<\/u><\/a><\/li>\n<li>Electrostatics in complex QM\/MM models<\/li>\n<li>Adaptive &#038; charge-dependent QM\/MM interface<\/li>\n<li>Efficient <a href=\"\/cui-group\/papers\/#paper_204\"><u>QM\/MM free energy computation<\/u><\/a><\/li>\n<\/ol>\n<p>For applications, effective QM\/MM methods are essential to the following projects:<\/p>\n<ol>\n<li>Mechanism of <a href=\"\/cui-group\/papers\/#paper_224\"><u>proton pumping<\/u><\/a><\/li>\n<li>Catalytic specificity &#038; promiscuity<\/li>\n<li>Protein selectivity of transition metal ions<\/li>\n<li>DNA repair &#038; <a href=\"\/cui-group\/papers\/#paper_200\"><u>epigenetics<\/u><\/a><\/li>\n<li>Chemical Rxns at <a href=\"\/cui-group\/papers\/#paper_225\"><u>interface<\/u><\/a><\/li>\n<\/ol>\n<p>See our <a href=\"\/cui-group\/papers\/\">publications<\/a> and <a href=\"\/cui-group\/gallery\/\">image gallery<\/a> for relevant papers.<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Development of hybrid Quantum Mechanics\/Molecular Mechanics (QM\/MM) methods has been an important part of our research. Many studies have demonstrated the unique value of QM\/MM methods in solving fascinating biophysics and chemical problems. Our goal is to systematically improve the accuracy and flexibility of such methods for the analysis of increasingly complex systems. Currently, several [&hellip;]<\/p>\n","protected":false},"author":10766,"featured_media":0,"parent":31,"menu_order":1,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/40"}],"collection":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/users\/10766"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/comments?post=40"}],"version-history":[{"count":22,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/40\/revisions"}],"predecessor-version":[{"id":366,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/40\/revisions\/366"}],"up":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"https:\/\/sites.bu.edu\/cui-group\/wp-json\/wp\/v2\/media?parent=40"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}