The prediction of protein–ligand binding affinities using free energy perturbation (FEP) is becoming increasingly routine in structure-based drug discovery. Most FEP packages use molecular dynamics (M
Shown is the total binding free energy between each RXR subunit of the homodimer made of wt RXRα LBD, E352A RXRα LBD and ΔE352 RXRα LBD, respectively, calculated from 50 ns MD simulations. (XLSX)
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract GMXPBSA 2.0 is a user-friendly suite of Bash/Perl scripts for streamlining MM/PBSA
All energy values are expressed in KJM-1. *LJ = Lennard Jones Potential *Coul = Coulombic Charge ∆G binding was calculated from Eq 1 MM-PBSA Binding Free Energy components of HSA-4PBA complex.
