CCL: Binding free energy from QM/MM Calculation for Ligand Protein
complex
- From: "Muhammad Shabbir"
<agri_chemist|yahoo.com>
- Subject: CCL: Binding free energy from QM/MM Calculation for Ligand
Protein complex
- Date: Sun, 3 Oct 2021 11:02:13 -0400
Sent to CCL by: "Muhammad Shabbir" [agri_chemist.]^[.yahoo.com]
Dear Colleagues,We want to calculate binding free energy of Ligand-Protein
complex. After completing QM/MM run we got following energies for
complex:----------here Ligand]^[B3LYP/6-31G* and protein]^[UFF=qeq
-------------
UFF calculation of energy.
Energy= 0.453152500 NIter= 0.
Dipole moment= -1.265215 2.913698 -3.244704
ONIOM: saving gridpoint 1
ONIOM: restoring gridpoint 3
ONIOM: calculating energy.
ONIOM: gridpoint 1 method: low system: model energy: 0.453152500428
ONIOM: gridpoint 2 method: high system: model energy: -1573.304203057569
ONIOM: gridpoint 3 method: low system: real energy: 23.105333051841
ONIOM: extrapolated energy = -1550.652022506156
ONIOM: calculating electric field derivatives.
ONIOM: Integrating ONIOM file 4 number 619
ONIOM: Dipole = 3.51466451D+00 7.85225957D+00 6.59929946D+00
ONIOM: Dipole moment (Debye):
X= 8.9334 Y= 19.9585 Z= 16.7737 Tot= 27.5591
------------------------
My question is how to get binding free energy from these values? or is there
need to run ligand and protein separately on QM and MM levels also as in
complex?Any information on working equations for QM?MM binding free energy
calculation will be greatly appreciated!!
Dr.Shabbir