| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge
|
Zeng, Qiao
|
|
2018
|
32 |
10 |
p. 1179-1189
|
artikel
|
| 2 |
Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field
|
Laury, Marie L.
|
|
2018
|
32 |
10 |
p. 1087-1095
|
artikel
|
| 3 |
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
|
Prasad, Samarjeet
|
|
2018
|
32 |
10 |
p. 1191-1201
|
artikel
|
| 4 |
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
|
Caldararu, Octav
|
|
2018
|
32 |
10 |
p. 1027-1046
|
artikel
|
| 5 |
Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge
|
Papadourakis, Michail
|
|
2018
|
32 |
10 |
p. 1047-1058
|
artikel
|
| 6 |
Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host–guest challenges
|
Nishikawa, Naohiro
|
|
2018
|
32 |
10 |
p. 1075-1086
|
artikel
|
| 7 |
Detailed potential of mean force studies on host–guest systems from the SAMPL6 challenge
|
Song, Lin Frank
|
|
2018
|
32 |
10 |
p. 1013-1026
|
artikel
|
| 8 |
Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale
|
Hudson, Phillip S.
|
|
2018
|
32 |
10 |
p. 983-999
|
artikel
|
| 9 |
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge
|
Pracht, Philipp
|
|
2018
|
32 |
10 |
p. 1139-1149
|
artikel
|
| 10 |
Overview of the SAMPL6 host–guest binding affinity prediction challenge
|
Rizzi, Andrea
|
|
2018
|
32 |
10 |
p. 937-963
|
artikel
|
| 11 |
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
|
Işık, Mehtap
|
|
2018
|
32 |
10 |
p. 1117-1138
|
artikel
|
| 12 |
Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge
|
Dixon, Tom
|
|
2018
|
32 |
10 |
p. 1001-1012
|
artikel
|
| 13 |
Prediction of CB[8] host–guest binding free energies in SAMPL6 using the double-decoupling method
|
Han, Kyungreem
|
|
2018
|
32 |
10 |
p. 1059-1073
|
artikel
|
| 14 |
SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies
|
Selwa, Edithe
|
|
2018
|
32 |
10 |
p. 1203-1216
|
artikel
|
| 15 |
SAMPL6 challenge results from $$pK_a$$pKa predictions based on a general Gaussian process model
|
Bannan, Caitlin C.
|
|
2018
|
32 |
10 |
p. 1165-1177
|
artikel
|
| 16 |
SAMPL6 host–guest blind predictions using a non equilibrium alchemical approach
|
Procacci, Piero
|
|
2018
|
32 |
10 |
p. 965-982
|
artikel
|
| 17 |
SAMPL6 host–guest challenge: binding free energies via a multistep approach
|
Eken, Yiğitcan
|
|
2018
|
32 |
10 |
p. 1097-1115
|
artikel
|
| 18 |
The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory
|
Tielker, Nicolas
|
|
2018
|
32 |
10 |
p. 1151-1163
|
artikel
|
Tijdschrift beschrijving