Application of the fragment molecular orbital method for determination of atomic charges on polypeptides

Difference between the electrostatic potentials obtained by atomic charges and that obtained by the FMO calculation at HF/6-31G∗ level. The atomic charges were determined from: (a) the Mulliken population analysis; and (b) the electrostatic potential fitting with Merz-Kollman scheme, using the FMO method at HF/6-31G∗ level.