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Viayna, Antonio Pinheiro, Silvana Curutchet, Carles Luque, F Javier Zamora, William J
Published in
Journal of computer-aided molecular design
Within the scope of SAMPL7 challenge for predicting physical properties, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum solvation model has been used for the blind prediction of n-octanol/water partition coefficients and acidity constants of a set of 22 and 20 sulfonamide-containing compounds, respectively. The...
Zamora, William J Pinheiro, Silvana German, Kilian Ràfols, Clara Curutchet, Carles Luque, F Javier
Published in
Journal of computer-aided molecular design
The IEFPCM/MST continuum solvation model is used for the blind prediction of n-octanol/water partition of a set of 11 fragment-like small molecules within the SAMPL6 Part II Partition Coefficient Challenge. The partition coefficient of the neutral species (log P) was determined using an extended parametrization of the B3LYP/6-31G(d) version of the ...
Soteras, Ignacio Orozco, Modesto Luque, F. Javier
Published in
Journal of Computer-Aided Molecular Design
The IEF-MST continuum solvation model is used to predict the hydration free energies and tautomeric preferences of a set of multifunctional compounds compiled as a blind test for computational solvation methods in the SAMPL2 contest. Computations of hydration free energies was performed using both HF/6-31G(d) and B3LYP/6-31G(d) versions of the IEF-...
Muñoz-Muriedas, Jordi Perspicace, Samantha Bech, Nuria Guccione, Salvatore Orozco, Modesto Luque, F. Javier
Published in
Journal of Computer-Aided Molecular Design
The use of a recently proposed hydrophobic similarity index for the alignment of molecules and the prediction of their differences in biological activity is described. The hydrophobic similarity index exploits atomic contributions to the octanol/water transfer free energy, which are evaluated by means of the fractional partitioning scheme developed...
