Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

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Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4 is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/jcamd/KonigPMB14
P356DOI10.1007/S10822-014-9708-4
P2888exact matchhttps://scigraph.springernature.com/pub.10.1007/s10822-014-9708-4
P932PMC publication ID4199574
P698PubMed publication ID24504703

P50authorBernard R BrooksQ88713550
Frank C PickardQ42382229
Ye MeiQ50980178
Gerhard KönigQ57079734
P2860cites workPerformance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free EnergiesQ57250472
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SAMPL4, a blind challenge for computational solvation free energies: the compounds consideredQ45204541
Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.Q45955975
New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations.Q45986592
Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test.Q46006136
Partial atomic charges and their impact on the free energy of solvation.Q49079072
The SAMPL2 blind prediction challenge: introduction and overview.Q51145300
A simple QM/MM approach for capturing polarization effects in protein-ligand binding free energy calculations.Q51580917
Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules.Q51608927
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.Q51709682
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P433issue3
P304page(s)245-257
P577publication date2014-02-07
P1433published inJournal of Computer - Aided Molecular DesignQ15766522
P1476titlePredicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
P478volume28

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