Analysis of the Effect of the Magnetic Field on Water Flux Through TIP3;1 Aquaporins Using Molecular Dynamics in GROMACS

Magnetobiology studies the effects of magnetic fields on biological systems. In this context, the Magnetobiology Research Group at the University of Caldas has hypothesized that magnetic treatment may influence water flow through cell membranes. To contribute to evaluating this hypothesis, this study analyzes the effect of magnetic fields on water transport through TIP3;1 aquaporins of Zea mays L. Molecular dynamics simulations were performed using a modified version of GROMACS that includes magnetic forces in the Velocity-Verlet algorithm, exposing a TIP3;1 homotetramer embedded in a lipid bilayer to static, uniform magnetic flux densities (B) ranging from 0 to 10 T and oriented along the membrane normal (z-axis). The system was solvated with the SPC/E water model. To assess the impact on water flow, we analyzed the conformational dynamics of TIP3;1, protein-water interactions within the single-file channel, and the osmotic permeability coefficient (p_f). Trajectory analysis revealed that the magnetic field alters the average pore radius and increases protein conformational variability. These structural changes affect the intermolecular interactions between the protein and water molecules, influencing water mobility through the channel. Systems exposed to magnetic fields showed up to a threefold increase in pf compared to the control. These findings suggest that magnetic fields can modulate water flow through membranes, supporting a possible mechanism of magnetically influenced water transport in biological systems.