[AMBER] TI calculations in AMBER18

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Fri, 28 Feb 2020 19:23:45 +0000

Dear Amber users,
I have been calculating absolute free energies of binding of small molecules (less than 10 atoms) to a kinase protein and I am using the soft core potentials in TI to do “disappear a molecule” type calculations.
Since my fragments are weak binders (very weak to be precise free energies in the range of -1 to -1.5 kcal/mol) will it be tough to get the energies accurately using the TI approach?
What is the range of error in TI calculations?
Since my ethanol/isopropanol (2 examples of ligands I have) binding is ~-1 kcal/mol will that be captured using TI? Any suggestions?
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Received on Fri Feb 28 2020 - 11:30:01 PST
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