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Agonist and antagonist binding to the nuclear vitamin D receptor: dynamics, mutation effects and functional implicationsKeywords: Nuclear vitamin D receptor, Vitamin D3, 1α,25(OH)2-vitamin D3, Antagonist, Molecular dynamics, Helix 12, Conformational ensemble Abstract: The MD methodology applied herein provides an in silico foundation to be expanded upon to better understand the intrinsic flexibility of the VDR and better understand key side-chain and backbone movements involved in the bimolecular interaction between the VDR and its’ ligands.
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