Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds

作者：Stachowicz Anna^*; Korchowiec Jacek

来源：Journal of Computational Chemistry, 2013, 34(26): 2261-2269.

DOI：10.1002/jcc.23385

• molecular dynamics simulations
• polarizable force-fields
• reactivity criteria
• charge sensitivity analysis
• softness
• hardness
• Fukui function
• polarization matrix
• bond detectors
• hydrogen bond

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 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.

• 出版日期2013-10-5