Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
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FMO法を用いた核内受容体–リガンド間の相互作用解析
吉田 尚恵春木 満山岸 賢司
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ジャーナル フリー

2014 年 13 巻 6 号 p. 305-307

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We carried out ab initio fragment molecular orbital calculations for vitamin D receptor (VDR) mutants at the RI-MP2/cc-pVDZ level, to elucidate the mechanism of hereditary vitamin D-resistant rickets caused by mutant VDR. We calculated the energies of interactions between the residues of the ligand binding pocket in the VDR and its ligands by using inter-fragment interaction energy analysis based on the fragment molecular orbital method. In all mutants, the interaction energies of Y147, F150, and Q273 were decreased. These results indicate that these residues are key to ligand recognition.

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© 2014 日本コンピュータ化学会
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