Electric field effects on alanine tripeptide in sodium halide solutions

Abstract

The electric field effects on conformational properties of trialanine in different halide solutions were explored with long-scale molecular dynamics simulations. NaF, NaCl, NaBr and NaI solutions of low (0.2 M) and high (2 M) concentrations were exposed to a constant electric field of 1000 V/m. Generally, the electric field does not disturb trialanine's structure. Large structural changes appear only in the case of the supersaturated 2.0 M NaF solution containing NaF crystals. Although the electric field affects in a complex way, all the ions–water–peptide interactions, it predominantly affects the electroselectivity effect, which describes specific interactions such as the ion-pair formation.

• Electric fields
• electroselectivity effect
• molecular dynamics
• trialanine

Declaration of interest

The authors report no declarations of interest