Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.
Soteras
Ignacio
I
Departament de Fisicoquímica and Institut de Biomedicina, Facultat de Farmàcia, Universitat de Barcelona, Av. Diagonal 643, Barcelona, Spain.
Orozco
Modesto
M
Luque
F Javier
FJ
D003198:Computer Simulation; D007536:Isomerism; D008956:Models, Chemical; D012995:Solubility; D013816:Thermodynamics