{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T03:28:35Z","timestamp":1774409315893,"version":"3.50.1"},"reference-count":28,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2019,2,1]],"date-time":"2019-02-01T00:00:00Z","timestamp":1548979200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2019,2,1]],"date-time":"2019-02-01T00:00:00Z","timestamp":1548979200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["The Journal of Steroid Biochemistry and Molecular Biology"],"published-print":{"date-parts":[[2019,2]]},"DOI":"10.1016\/j.jsbmb.2018.09.020","type":"journal-article","created":{"date-parts":[[2018,9,29]],"date-time":"2018-09-29T11:27:06Z","timestamp":1538220426000},"page":"89-95","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":17,"special_numbering":"C","title":["Ligand chirality can affect histidine protonation of vitamin-D receptor: ab initio molecular orbital calculations in water"],"prefix":"10.1016","volume":"186","author":[{"given":"Yuta","family":"Terauchi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rie","family":"Suzuki","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ryosuke","family":"Takeda","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ittetsu","family":"Kobayashi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Atsushi","family":"Kittaka","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Midori","family":"Takimoto-Kamimura","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Noriyuki","family":"Kurita","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.jsbmb.2018.09.020_bib0005","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1002\/(SICI)1520-636X(1999)11:9<701::AID-CHIR6>3.0.CO;2-L","article-title":"Diastereoselective synthesis, binding affinity for vitamin D receptor, and chiral stationary phase chromatography of hydroxy analogs of 1,25-dihydroxycholecalciferol and 25-hydroxycholecalciferol","volume":"11","author":"Odrzywolska","year":"1999","journal-title":"Chirality"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0010","first-page":"719","article-title":"Newly identified actions of the vitamin D endocrine system","volume":"13","author":"Walters","year":"1992","journal-title":"Endocr. Rev."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0015","doi-asserted-by":"crossref","first-page":"1191","DOI":"10.1016\/S0278-6915(02)00030-3","article-title":"Vitamin D receptor activity and prevention of colonic hyperproliferation and oxidative stress","volume":"40","author":"K\u00e0llay","year":"2002","journal-title":"Food Chem. Toxicol."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0020","doi-asserted-by":"crossref","first-page":"684","DOI":"10.1038\/nrc2196","article-title":"Vitamin D signaling pathways in cancer: potential for anticancer therapeutics","volume":"7","author":"Deeb","year":"2007","journal-title":"Nat. Rev. Cancer"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0025","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1016\/j.jsbmb.2013.09.001","article-title":"Design and synthesis of 2\u03b1-(tetrazolylethyl)-1\u03b1,25-dihydroxyvitamin D3 as a high affinity ligand for vitamin D receptor","volume":"144","author":"Matsuo","year":"2014","journal-title":"J. of Steroid Biochem. & Mole. Biol"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0030","doi-asserted-by":"crossref","first-page":"2448","DOI":"10.1039\/C8OB00158H","article-title":"Effects of 2-substitution on 14-epi-19-nortachysterol-mediated biological events: based on synthesis and X-ray co-crystallographic analysis with the human vitamin D receptor","volume":"16","author":"Sawada","year":"2018","journal-title":"Org. Biomol. Chem."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0035","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/j.jmgm.2018.02.004","article-title":"Vitamin D receptor (VDR) non-synonymous single nucleotide polymorphisms (nsSNPs) affect the calcitriol drug response \u2013 A theoretical insight","volume":"81","author":"Muthusamy","year":"2018","journal-title":"J. Mole. Graph. Model."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0040","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1016\/j.jsbmb.2017.02.018","article-title":"Specific interactions between vitamin-D receptor and its ligands: ab initio molecular orbital calculations in water","volume":"171","author":"Takeda","year":"2017","journal-title":"J. Steroid Biochem. Mol. Biol."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0045","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1273\/cbij.18.32","article-title":"Specific interactions between vitamin D receptor and ligand depending on its chirality: ab initio fragment molecular orbital calculations","volume":"18","author":"Takeda","year":"2018","journal-title":"Chem-Bio Informatics J."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0050","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1016\/j.jmgm.2018.01.014","article-title":"Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations","volume":"80","author":"Takeda","year":"2018","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0055","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1016\/S0009-2614(99)00874-X","article-title":"Fragment molecular orbital method: an approximate computational method for large molecules","volume":"313","author":"Kitaura","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0060","unstructured":"FMO Drug Design Consortium, http:\/\/eniac.scitec.kobe-u.ac.jp\/fmodd\/ (in Japanese)."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0065","series-title":"Gaussian09, Revision A.02","author":"Frisch","year":"2009"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0070","doi-asserted-by":"crossref","DOI":"10.1021\/ja00124a002","article-title":"A second generation force field for the simulation of proteins, nucleic acids, and organic molecules","volume":"117","author":"Cornell","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0075","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/S1097-2765(00)80413-X","article-title":"The crystal structure of the nuclear receptor for vitamin D bound to its natural ligand","volume":"5","author":"Rochel","year":"2000","journal-title":"Molecular Cell"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0080","doi-asserted-by":"crossref","first-page":"8440","DOI":"10.1021\/jm300858s","article-title":"Structural bases for the accommodation of bis- and tris-aromatic derivatives in vitamin D nuclear receptor","volume":"55","author":"Ciesielski","year":"2012","journal-title":"J. Med. Chem"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0085","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1021\/ct200133y","article-title":"Improved treatment of ligands and coupling effects in empirical calculation and rationalization of pKa Values","volume":"7","author":"S\u00f8ndergaard","year":"2011","journal-title":"J. Chem. Theory Comp."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0090","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/ct100578z","article-title":"PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions","volume":"2","author":"Olsson","year":"2011","journal-title":"J. Chem. Theory Comp."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0095","series-title":"AMBER 12","author":"Case","year":"2012"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0100","doi-asserted-by":"crossref","first-page":"1950","DOI":"10.1002\/prot.22711","article-title":"Improved side-chain torsion potentials for the Amber ff99SB protein force field","volume":"78","author":"Lindorff-Larsen","year":"2010","journal-title":"Proteins"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0105","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys"},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0110","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comp. Chem."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0115","doi-asserted-by":"crossref","first-page":"442","DOI":"10.1007\/s00214-004-0602-3","article-title":"A parallelized integral-direct second-order M\u00f8ller-Plesset perturbation theory method with a fragment molecular orbital scheme","volume":"112","author":"Mochizuki","year":"2004","journal-title":"Theor. Chem. Acc."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0120","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1016\/j.cplett.2004.08.082","article-title":"Large scale MP2 calculations with fragment molecular orbital scheme","volume":"396","author":"Mochizuki","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0125","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1007\/s00214-011-1036-3","article-title":"Higher-order correlated calculations based on fragment molecular orbital scheme","volume":"130","author":"Mochizuki","year":"2011","journal-title":"Theor. Chem. Acc."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0130","first-page":"185","article-title":"Applications of the fragment molecular orbital method for bio-macromolecules","volume":"6","author":"Fukuzawa","year":"2007","journal-title":"J. Comp. Chem."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0135","doi-asserted-by":"crossref","first-page":"6745","DOI":"10.1021\/jm400537h","article-title":"Crystal structures of hereditary vitamin D-resistant rickets-associated vitamin D receptor mutants R270L and W282R bound to 1,25-dihydroxyvitamin D3 and synthetic ligands","volume":"56","author":"Nakabayashi","year":"2013","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jsbmb.2018.09.020_bib0140","doi-asserted-by":"crossref","first-page":"918","DOI":"10.1107\/S0907444910020810","article-title":"Structural basis of the histidine-mediated vitamin D receptor agonistic and antagonistic mechanisms of (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone,\u201d Acta Crystallogr","volume":"66","author":"Kakuda","year":"2010","journal-title":"D Biol. Crystallogr."}],"container-title":["The Journal of Steroid Biochemistry and Molecular Biology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0960076018303686?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0960076018303686?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,18]],"date-time":"2025-10-18T00:00:06Z","timestamp":1760745606000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0960076018303686"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,2]]},"references-count":28,"alternative-id":["S0960076018303686"],"URL":"https:\/\/doi.org\/10.1016\/j.jsbmb.2018.09.020","relation":{},"ISSN":["0960-0760"],"issn-type":[{"value":"0960-0760","type":"print"}],"subject":[],"published":{"date-parts":[[2019,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Ligand chirality can affect histidine protonation of vitamin-D receptor: ab initio molecular orbital calculations in water","name":"articletitle","label":"Article Title"},{"value":"The Journal of Steroid Biochemistry and Molecular Biology","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jsbmb.2018.09.020","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2018 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}]}}