Electrostatic Point Charge Fitting as an Inverse Problem: Revealing the Underlying Ill-Conditioning

Maxim V. Ivanov, Marat R. Talipov, Qadir K. Timerghazin

Atom-centered point charge model of the molecular electrostatics---a major workhorse of the atomistic biomolecular simulations---is usually parameterized by least-squares (LS) fitt…