12 February 2020 4 8K Report

Dear all,

I made a semiempirical orbital calculation (using MOPAC) of a fairly large complex of a ligand and a protein binding site. Now I am trying to find the highest occupied orbital with a large (the largest) contribution of the catalytic residue (oxygen of a serine in this case) as well as the lowest unoccupied orbital with a large contribution of the reactive atom (carbonyl carbon) within the ligand.

The output contains a total of roughly 2000 molecular orbitals. Does anyone have suggestions of a piece of software that could help me here?

Thanks in advance

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