Mongelli GF
Within this work GROMACS computational molecular dynamics simulations were performed to determine the free energy of solvation of an n-decane molecule. The pull-code was utilized to draw the molecule across z-space to span from an initial gas state to a final solubilized state. The free energy was computed at each location of the molecule and this quantity is presented as a function of space for multiple alcohol contents. A single simulation of n-dodecane is considered for comparison in 100% water.
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