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I am studying about conjugated polymers in sensors applications. I want to conduct structural of complex and its properties (such as HOMO-LUMO etc.). Is there any software for docking that external compound to polymer? Are apps like Autodock suitable for this kind of task?

Thank you

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    $\begingroup$ I gave my +1 long ago but have you figured this out now? Please update us! Are you still urgently or actively in need of an answer? $\endgroup$ Commented Dec 19, 2023 at 20:23
  • $\begingroup$ Hi, I still find the way to do that. Currently I just use some methods like Fukui or ESP to identify the reactive sites plus with the help from software like Gaussian or Orca to calculate energy and other properties. I don't know if that method is acceptable or not but I cannot find any papers that answer this. $\endgroup$ Commented Jan 10 at 9:12
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    $\begingroup$ I have now posted this question on 4 different Facebook groups about docking. $\endgroup$ Commented Jan 12 at 7:42

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Actually, the best way to do that is just using normal MD programs like Gromacs to find appropriate sites. If the polymer is not too long, some more accurate methods like xtb from Grimme or even DFT can solve this problem (in xtb, DFT we can find these sites through some facile method like plotting ESP surface, etc.)

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