Ion and water interactions with a biomimetic nanopore: molecular dynamics with effective polarization

Abstract

Interactions of ions and water at hydrophobic interfaces are suggested to play a key role in biological anion transport. Molecular dynamics (MD) have revealed the surface affinity for polarizable anions to aqueous/hydrophobic interfaces through the inclusion of polarization. Classical force fields neglect electronic polarizability which in turn dismisses the effects of electronic shielding and overestimates the strength of interactions between interacting charges. The electronic continuum correction (ECC) is a mean-field approach used to achieve an approximation to polarization effects in non-polarizable (NP) force fields by rescaling ionic charge and, more recently, the ionic van der Waals parameters (ECCR).