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...
Gespeichert in:
Hauptverfasser: | , , , , , , , , , , |
---|---|
Format: | Patent |
Sprache: | chi ; eng |
Schlagworte: | |
Online-Zugang: | Volltext bestellen |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
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 |
---|