Computational Chemistry And Biology
i have a relatively straight forward project that i am hoping to get some help with. I am interested in docking a protein which has a pdb-available crystal structure with 6 known drugs.
What i would like for each of the 6 dockings are:
(1) a schematic plot/figure showing the docking for each ligand to the active site
(2) a predicted ki
(3) identification of the amino acids involved in binding and a figure showing this
(4) a figure showing the superimposition of the identified ligands (in the absence of the protein)
(5) electrostatic potential surfaces of the inhibitors and their binding energies
(6) orbital energies/quantum mechanics-related areas.
Please let me know if you can recommend any additional areas to the above list to help to fully investigate and characterize the docking of these ligands to the protein.
Also please quote me a rough estimate of your time and total price (excluding the zintro fees).
Thank you!+22 Other Responses
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