Data related to the study of the interaction between vitamin D receptor and calcitriol using DFT and TD-DFT calculations

Official repository of study of calcitriol interaction with the vitamin D receptor using DFT and TD-DFT calculations, by Vanessa Regina Miranda, Nelson Henrique Morgon. The data, including all molecular structures, their results, and the scripts used in the study of the vitamin D receptor-calcitriol interaction by quantum mechanical methods, are provided.

本研究的官方开源仓库由Vanessa Regina Miranda与Nelson Henrique Morgon完成，该研究采用密度泛函理论（DFT）及含时密度泛函理论（TD-DFT）计算方法，探究骨化三醇与维生素D受体的相互作用机制。本仓库已提供全部相关数据，涵盖所有分子结构、计算结果，以及本研究中用于量子力学方法分析维生素D受体与骨化三醇相互作用的脚本文件。