TIP5P-Consistent Treatment of Electrostatics for Biomolecular Simulations.

The inclusion of zero-mass point charges around electronegative atoms, such as oxygen, within molecular mechanical force fields is known to improve hydrogen-bonding directionality. In parallel, inclusion of lone-pairs (LPs) in the TIP5P water model increased its ability to reproduce both gas-phase and condensed-phase properties over its non-LP predecessor, TIP3P. Currently, most biomolecular parameter sets compute partial atomic charges via fitting of the classical molecular electrostatic potential (MEP) to the quantum mechanical MEP.