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,
Eduardo
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 17 2021 - 06:30:02 PDT
