Abstract
Water confined within hydrophobic spaces exhibits a cooperative dewetting transition due to slight changes in water density and pressure that push the water molecules toward their vapor phase. It is important to study this phenomenon because biological pores exhibit dewetting transitions that block the flow of ions, effectively closing them without physically closing the walls of the pore. Molecular dynamics (MD) simulations offer a way to observe the behavior of water in nanoscale pores, but the large free energy barrier of dewetting, on the scale of 5-10 kcal/mol, means both wet and dry states are rarely sampled within the simulation.
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