title: Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds.
abstract: Charge sensitivity analysis in AMBER force-field resolution has been used in quest for detectors of hydrogen bonds (HBs). The process of HB formation was investigated on ab initio classical trajectories (B3LYP/6-31G*) of different nucleobase pairs. Several charge sensitivities, namely: electronegativity, hardness, Fukui function (FF), and polarization matrix, were analyzed. The global and constrained equilibria were considered. It was demonstrated that FF indices and polarization matrix elements are good detectors of HB formation.
authors.affiliation: K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, Krakow, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Stachowicz
authors.forename: Jacek
authors.initials: J
authors.lastname: Korchowiec
keywords: Fukui function; bond detectors; charge sensitivity analysis; hydrogen bond; molecular dynamics simulations; polarizable force-fields; polarization matrix; reactivity criteria; softness/hardness