title: Universal short-range ab initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form.
abstract: The repulsion term in conventional force fields constitutes a major source of error. Assuming that this could originate from a too simple analytical functional form, we analyzed various analytical functions using ab initio exchange component values as a reference and obtained (α + β R (-1))exp(-γ R) as the optimal form to represent the repulsion term. Universal exchange, delocalization, and electrostatic penetration potentials approximating the corresponding interaction energy components defined within hybrid variation-perturbation theory (HVPT) were derived using as a reference a training set of 660 biomolecular complexes. The electrostatic multipole term was calculated using cumulative atomic multipole moments, whereas correlation contribution including dispersion term and first-order correlation correction was estimated from nonempirical D a s functions derived by Pernal et al. The resulting non-empirical atom-atom potentials (NEAAP) were tested for several urokinase-inhibitor complexes yielding improved docking results.
authors.affiliation: Department of Chemistry K1/W3, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland.
authors.forename: Jan K
authors.initials: JK
authors.lastname: Konieczny
authors.forename: W Andrzej
authors.initials: WA
authors.lastname: Sokalski