Dear Irfan,

There are numerous quantum chemical methods available to study metal-ligand interaction. Such as Density functional theory (DFT), wave function theory (WFT). DFT is very popular in this category. Free energy perturbation (FEP) method is often used to study the energetics of metal-drug binding with very good accuracy. If the system size is too big, you can also opt for molecular mechanics (MM) or opt for semi empirical methods. The optimized choice depends on your needs and computational expensiveness of the calculations.

For DFT and WFT, you can use ORCA (free licensed software), TURBOMOLE, GAUSSIAN, ADF, MOLCAS, MOLPRO package. For more details, please follow the following link:

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

Regards,

Biswajit

You should consider running a QM/MM, QM or Polarizable MM calculation.

Try CP2K if you are an advanced user, or Gaussian for beginners [if you possess the license].

Hi,

The standard application that you can try is definitely LigPlot+ https://www.ebi.ac.uk/thornton-srv/software/LigPlus/