Water Permeation through Aquaporin 1 (1FQY) Membrane Protein with Steered Molecular Dynamics Simulation

Nowadays, many countries in the world suffer from the lack of sufficient fresh water resources. In these areas salty water desalination can be a solution for water scarcity. Advanced protein membranes, aquaporins, with spectacular ability to allow water to pass through are commonly studied. In this paper water permeation capability of Aquaporin 1 embedded in a POPC lipid bi-layer is studied using a Steered Molecular Dynamics simulation. First protein was embedded in a lipid bi-layer and then they both solvated by water. After minimization and running four nanoseconds of equilibrium layer of the water was forced downward to investigate the capacity of nano pores of the protein in permeating water molecules. Results show acceptable correlation with reported experimental values. This study also accentuates the importance of boundary conditioning of the aquaporin in order to achieve accurate results