研究煤泥与浮选药剂间的相互作用将是浮选过程强化的热点和难点，针对难浮煤表面强亲水的化学结构特性，将生物医药领域诱导契合效应引入到难浮煤−极性捕收剂的相互作用研究中。基于煤样性质检测结果，构建了3D煤分子结构，采用原型分子（Protomol）技术搜索并表示煤分子活性口袋，在活性口袋中搜索极性捕收剂与难浮煤的分子对接最优构象，根据极性药剂与煤分子相互作用最优构象的结合能大小，分析分子对接和诱导契合效应研究结果与浮选结果之间的对应性关系。结果表明分子对接结果与难浮煤可燃体回收率均呈现出十二醇<十二醛<十二酸甲酯的规律，浮选可燃体回收率与分子对接结合能绝对值、煤分子诱导契合效应呈现明显的正相关关系，揭示了分子对接对浮选药剂筛选的指导作用。根据分子对接构型可知结合能存在差异性归因于π-CH作用和空间位阻作用的不同。进而将药剂分子的三维空间进行固定，采用分子力学模拟对三种极型捕收剂与煤分子间“诱导契合效应”进行探索，发现十二酸甲酯与煤分子活性区域能够产生更大的相互作用，煤分子活性区域对十二酸甲酯的诱导效应、包裹性更强，因而在浮选过程中效果更好。采用分子对接和诱导契合效应研究煤分子与药剂相互作用，可为浮选捕收剂的快速筛选提供技术途径和科学指导。

Studying the interaction between coal slime and flotation agents will be the hot and difficult point of flotation process strengthening. In view of the strong hydrophilic chemical structure characteristics of the surface of difficult flotation coal, this paper introduces the bio-pharmaceutical induced fit effect into the study of the interaction of polar collectors in difficult flotation coal flotation. In this paper, 3D coal molecular structure was optimized and constructed according to the results of coal sample properties. Protomol technology was used to search and represent the active pockets of coal molecules, and the optimal conformation of molecular butt between polar collector and difficult floating coal was searched in the active pockets. According to the binding energy of the optimal conformation of the interaction between polar chemicals and coal molecules, the correspondence between the molecular docking results, induced fit effect and the flotation results was analyzed. The molecular docking results and the recovery rates of refractory coal combustible are both lauryl alcohol< lauraldehyde< methyl laurate, The recovery rate of flotation fuels is positively correlated with the absolute value of molecular docking binding energy and the molecular induced binding effect of coal, which revealed the guiding effect of molecular docking on flotation reagent screening. According to the molecular docking configuration, the differences in binding energy can be attributed to the differences of π-CH interaction and steric hindrance. Furthermore, the three-dimensional space of pharmaceutical molecules was fixed and the induced fit effect between three polar collectors and coal molecules was explored by molecular mechanics simulation. It was found that methyl laurate and the active region of coal molecules could generate greater interaction, and the active region of coal molecules had stronger induction effect and inclusion of methyl laurate, so it had better effect in the flotation process. The application of molecular docking and induced fit effect technology in the field of biomedicine to the field of flotation reagents can provide technical approaches and scientific guidance for the rapid screening of flotation collectors.