[AMBER] MMPBSA.py with saline environment

From: Camila Clemente <camilamaraclemente.gmail.com>
Date: Thu, 27 Aug 2020 11:10:24 -0300


I have made a simulation of a protein-ligand modifying the NaCl
concentrations. The simulation with the highest salt concentration is 0.5 M
I simulated 120 ns and I am doing the calculation of MMPBSA.py every 10 ns.

When comparing the results of GBSA and PBSA, they are very different. The
result for GBSA is very encouraging (-30kcal/mol) but the result for PBSA
(1kcal/mol) is not.
What could be the reason for such a difference in results between the two
techniques? Is it the solvent system?

Thank you for your help
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Received on Thu Aug 27 2020 - 07:30:02 PDT
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