Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds
Copyright policy )Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds
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. © 2013 Wiley Periodicals, Inc.
- Jagiellonian University Poland
bond detectors, charge sensitivity analysis, hydrogen bond, polarization matrix, molecular dynamics simulations, Fukui function, reactivity criteria, softness/hardness, polarizable force-fields
bond detectors, charge sensitivity analysis, hydrogen bond, polarization matrix, molecular dynamics simulations, Fukui function, reactivity criteria, softness/hardness, polarizable force-fields
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