Non-equilibrium molecular dynamics study of human aquaporin-2 in the static external electric fields

Abstract

In this paper, non-equilibrium MD simulations (NEMD) of human aquaporin-2 (AQP2) in the presence of an external static electric field have been performed along + z and − z directions of the pore axis. The impacts of the electric field direction on the gating mechanism corresponding to the selectivity filter (SF) region of AQP2 have been studied. Besides, the effects of applied external electric field on the PMF profile of water molecules translocation, water permeability, and molecules dipole orientation are investigated. Our results showed that when the external electric field is implemented along the + z direction of the channels, the selectivity filter region is kept in the wide conformation for the majority of the time. Therefore, a remarkable increase in the overall water permeability can be seen compared to the case without any external electric field. This is in contrast to the effects of − z-directed electric field on the conformations of the selectivity filter, which induces mostly narrow conformations in this constriction region. A substantial higher energy barrier emerged in the middle of the AQP2’s pores under the effect of –z-directed electric field in comparison with the zero and + z-directed electric field strengths, which is mainly ascribed to the deviation from bipolar dipole orientation within the AQP2’s pores.

Communicated by Ramaswamy H. Sarma

Keywords:

• Aquaporin
• molecular dynamics
• electric field
• gating mechanism
• water transport

Disclosure statement

The authors declare that they have no conflict of interest.

Data availability statement

The data cannot be made publicly available for legal reasons.