[AMBER] TI for inclusion complexes

From: Eduardo R. Almeida <eduardoe.r.a.hotmail.com>
Date: Thu, 17 Jun 2021 13:27:28 +0000

Dear all,

I have been performing binding free energies calculations for inclusion complexes formed by carbon nanotubes loaded with Pt(II)-based drugs. In general, I use the MM/PBSA and MM/GBSA methods, but I also intend to use the thermodynamic integration (TI) method. Since I have no experience with TI, I'd like to know if I can use this method for calculating free energy differences between complexes formed by a carbon nanotube model with different Pt(II)-based drugs, such as carboplatin, cisplatin and oxaliplatin. I have this question, since I don't known if it is reasonable to use the mutation steps involving these drugs.

Could anyone help me with this question?

Best regards,


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Received on Thu Jun 17 2021 - 06:30:02 PDT
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