Theoretical study on the HIV-1 integrase-5CITEP complex based on polarized force fields

►Electronic polarization effect is included by introducing the polarized protein-specific charge (PPC) into Amber force field to study the dynamics of IN-5CITEP complex. ►PPC provides more accurate representation of the highly polar environment within the 5CITEP binding site and therefore stabilizes the complex structure. ►Simulation under PPC gives a binding free energy of −4.85 kcal/mol which is in excellent agreement with the experimental ΔG = −4.38 kcal/mol.