Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and...
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
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Dordrecht: Springer Netherlands
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English
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Dordrecht: Springer Netherlands
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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...
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Full title
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
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TN_cdi_proquest_miscellaneous_753642701
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_miscellaneous_753642701
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ISSN
0920-654X
E-ISSN
1573-4951
DOI
10.1007/s10822-010-9333-9
