Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD,and SMD solvation models |
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Authors: | Raphael F Ribeiro Aleksandr V Marenich Christopher J Cramer Donald G Truhlar |
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Institution: | (1) Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA; |
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Abstract: | We applied the solvation models SM8, SM8AD, and SMD in combination with the Minnesota M06-2X density functional to predict
vacuum-water transfer free energies (Task 1) and tautomeric ratios in aqueous solution (Task 2) for the SAMPL2 test set. The
bulk-electrostatic contribution to the free energy of solvation is treated as follows: SM8 employs the generalized Born model
with the Coulomb field approximation, SM8AD employs the generalized Born approximation with asymmetric descreening, and SMD
solves the nonhomogeneous Poisson equation. The non-bulk-electrostatic contribution arising from short-range interactions
between the solute and solvent molecules in the first solvation shell is treated as a sum of terms that are products of geometry-dependent
atomic surface tensions and solvent-accessible surface areas of the individual atoms of the solute. On average, three models
tested in the present work perform similarly. In particular, we achieved mean unsigned errors of 1.3 (SM8), 2.0 (SM8AD), and
2.6 kcal/mol (SMD) for the aqueous free energies of 30 out of 31 compounds with known reference data involved in Task 1 and
mean unsigned errors of 2.7 (SM8), 1.8 (SM8AD), and 2.4 kcal/mol (SMD) in the free energy differences (tautomeric ratios)
for 21 tautomeric pairs in aqueous solution involved in Task 2. |
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