I would like to study nucleation of drug compounds from ethanol solution. Most of the force fields are parametrized based on heat of sublimation or solvation free energy in water. But I have two concerns, first is that if I compute solvation free energy which is based on water models of a force field ... how reliable will the parameters that I obtain be ... to be used later for non-water solvents such as ethanol. Second, nucleation includes the solid/liquid transition which is related to melting point and heat of fusion.
Should I go to compute heat of fusion and melting point? Or solvation free energy and some other things like water/octanol partition coefficient are also good(and of course more straight forward)
Thanks for your answers in advance.
It seems to me that the problem here become difference in dielectric permittivity. Perhaps it makes sense to recalculate the partial charges accordingly. But perhaps not. What the force fields are developed in accordance with the free energy of solvation is an exaggeration. In fact, they are pretty rough.
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