Low-rank coal or oxidized coal flotation collector molecule virtual screening method

The invention discloses a low-rank coal or oxidized coal flotation collector molecule virtual screening method which comprises the following steps: (1) constructing a coal macromolecule plane model based on detection information, and converting the plane coal model into a 3D lowest energy structure...

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Bibliographische Detailangaben
Hauptverfasser: XIA YANGCHAO, ZHAO DONGRAN, XUE ZHIGANG, CHEN-LI JUMAO, GAO YUNZE, QU PENGCHENG, LIU ZHANGKAI, XING YAOWEN, GUI XIAHUI, YANG SIJIE, SHEN QIANQIAN
Format: Patent
Sprache:chi ; eng
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Zusammenfassung:The invention discloses a low-rank coal or oxidized coal flotation collector molecule virtual screening method which comprises the following steps: (1) constructing a coal macromolecule plane model based on detection information, and converting the plane coal model into a 3D lowest energy structure through a molecular force field and molecular dynamics method; (2) carrying out a flotation test on medicaments with the same parent structure; (3) performing molecular dynamics simulation on the system, and recording action sites of medicament molecules on coal molecules; (4) determining the search range of small molecule conformations in the molecular docking process; (5) a plurality of Topomer CoMFA models are established; (6) obtaining a cross validation coefficient q2 representing the prediction capability of the model; (7) preliminary screening of collecting agent molecules is achieved; (8) virtual screening of collecting agent molecules is completed; flotation collecting agent molecules suitable for specific