Abstract:We present a new approach to computer modeling of solvation free energies of oil in water. Informed by the behavior of TIP3P waters around simple Lennard-Jones spheres, Semi-Explicit assembly is a fast implicit approach for computing the nonpolar solvation properties of arbitrary solutes. By summing interactions from whole regions of the solute molecule, this method solves problems that appear as nonadditivities in traditional g A approaches. Semi-Explicit assembly involves little parameter fitting because the… Show more
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