{"id":430,"date":"2026-03-23T23:30:13","date_gmt":"2026-03-23T14:30:13","guid":{"rendered":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/?p=430"},"modified":"2026-03-24T14:22:41","modified_gmt":"2026-03-24T05:22:41","slug":"adv-sci-%e3%81%ab%e8%ab%96%e6%96%87%e3%81%8c%e6%8e%b2%e8%bc%89","status":"publish","type":"post","link":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/2026\/03\/23\/adv-sci-%e3%81%ab%e8%ab%96%e6%96%87%e3%81%8c%e6%8e%b2%e8%bc%89\/","title":{"rendered":"Adv.Sci.\u306b\u8ad6\u6587\u304c\u63b2\u8f09\u3055\u308c\u307e\u3057\u305f"},"content":{"rendered":"

\u5c0f\u6fa4\u3055\u3093(\u4e2d\u592e\u5927\u5b66M2, \u73fe:\u76f8\u5ddd\u7814D1)\u306e\u7814\u7a76\u6210\u679c\u304c\u3001Advanced Science\u306b\u63b2\u8f09\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n

QM\/MM\u6cd5\u306e\u7cbe\u5ea6\u3092\u652f\u914d\u3059\u308bQM\u9818\u57df\u3092\u3001\u96fb\u5b50\u72b6\u614b\u5fdc\u7b54\u306b\u57fa\u3065\u304d\u4e00\u610f\u306b\u6c7a\u5b9a\u3059\u308b\u65b0\u305f\u306a\u624b\u6cd5\u3092\u63d0\u6848\u3057\u307e\u3057\u305f\u3002
\n\u63d0\u6848\u624b\u6cd5\u306f\u3001\u30bf\u30fc\u30b2\u30c3\u30c8\u7cfb\u3084\u8a08\u7b97\u30ec\u30d9\u30eb\u306b\u3088\u3089\u305a\u6709\u52b9\u3067\u3042\u308b\u3053\u3068\u3092\u5e83\u304f\u793a\u3057\u307e\u3057\u305f\u3002<\/p>\n

 <\/p>\n

Advanced Science<\/h4>\n

\"\"<\/p>\n

Ligand-Induced Electronic Response Enables Predictive QM\/MM Simulations<\/strong><\/p>\n

Nichika Ozawa, Nahoko Kuroki, Hirotoshi Mori*
\nAdv. Sci.<\/em> 13<\/strong>, 17, e19137:1\u20138 (2026.3.23).
\nDOI: 10.1002\/advs.202519137<\/a><\/p>\n

Predictive modeling of large molecular systems demands methods that combine quantum accuracy with scalability. Although hybrid quantum mechanics\/molecular mechanics (QM\/MM) simulations offer such a framework, their predictive power has been limited by the subjective and system-specific definition of the QM region. Here, we present an electronically informed protocol that objectively defines QM regions from ligand-induced orbital shifts and charge-redistribution, extracted in a single semiempirical fragment molecular orbital (FMO) calculation. Validated on both zeolite\u2013guest and enzyme\u2013inhibitor complexes, the method achieves chemical accuracy (within \u223c1\u20132 kcal\/mol on binding energies) while substantially reducing computational cost at the DFTB level. This cross-domain strategy reframes QM\/MM as a transferable design principle, bridging solid-state catalysis and quantum biochemistry, and thereby providing a practical platform for predictive molecular engineering across diverse disciplines.<\/p><\/blockquote>\n","protected":false},"excerpt":{"rendered":"

\u5c0f\u6fa4\u3055\u3093(\u4e2d\u592e\u5927\u5b66M2, \u73fe:\u76f8\u5ddd\u7814D1)\u306e\u7814\u7a76\u6210\u679c\u304c\u3001Advanced Science\u306b\u63b2\u8f09\u3055\u308c\u307e\u3057\u305f\u3002 QM\/MM\u6cd5\u306e\u7cbe\u5ea6\u3092\u652f\u914d\u3059\u308bQM\u9818\u57df\u3092\u3001\u96fb\u5b50\u72b6\u614b\u5fdc\u7b54\u306b\u57fa\u3065\u304d\u4e00\u610f\u306b\u6c7a\u5b9a\u3059\u308b\u65b0\u305f\u306a\u624b\u6cd5\u3092\u63d0\u6848\u3057\u307e\u3057\u305f\u3002 \u63d0\u6848\u624b\u6cd5\u306f … \u7d9a\u304d\u3092\u8aad\u3080 →<\/span><\/a><\/p>\n","protected":false},"author":71,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[9],"tags":[],"class_list":["post-430","post","type-post","status-publish","format-standard","hentry","category-papers"],"_links":{"self":[{"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/posts\/430","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/users\/71"}],"replies":[{"embeddable":true,"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/comments?post=430"}],"version-history":[{"count":14,"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/posts\/430\/revisions"}],"predecessor-version":[{"id":900,"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/posts\/430\/revisions\/900"}],"wp:attachment":[{"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/media?parent=430"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/categories?post=430"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www-p.sci.ocha.ac.jp\/kuroki-lab\/wp-json\/wp\/v2\/tags?post=430"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}