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? $\endgroup$ 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. $\endgroup$ Jan 10 at 9:12
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    $\begingroup$ I have now posted this question on 4 different Facebook groups about docking. $\endgroup$ Jan 12 at 7:42


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