Works matching IS 0920654X AND DT 2018 AND VI 32 AND IP 10

Results: 18

Overview of the SAMPL6 host-guest binding affinity prediction challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 937, doi. 10.1007/s10822-018-0170-6

By:

Rizzi, Andrea;
Murkli, Steven;
McNeill, John N.;
Yao, Wei;
Sullivan, Matthew;
Gilson, Michael K.;
Chiu, Michael W.;
Isaacs, Lyle;
Gibb, Bruce C.;
Mobley, David L.;
Chodera, John D.

Publication type:

Article

SAMPL6 challenge results from pKa predictions based on a general Gaussian process model.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1165, doi. 10.1007/s10822-018-0169-z

By:

Bannan, Caitlin C.;
Mobley, David L.;
Skillman, A. Geoffrey

Publication type:

Article

pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1117, doi. 10.1007/s10822-018-0168-0

By:

Işık, Mehtap;
Levorse, Dorothy;
Rustenburg, Ariën S.;
Ndukwe, Ikenna E.;
Wang, Heather;
Wang, Xiao;
Reibarkh, Mikhail;
Martin, Gary E.;
Makarov, Alexey A.;
Mobley, David L.;
Rhodes, Timothy;
Chodera, John D.

Publication type:

Article

An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1191, doi. 10.1007/s10822-018-0167-1

By:

Prasad, Samarjeet;
Huang, Jing;
Zeng, Qiao;
Brooks, Bernard R.

Publication type:

Article

Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1075, doi. 10.1007/s10822-018-0166-2

By:

Nishikawa, Naohiro;
Han, Kyungreem;
Wu, Xiongwu;
Tofoleanu, Florentina;
Brooks, Bernard R.

Publication type:

Article

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 983, doi. 10.1007/s10822-018-0165-3

By:

Hudson, Phillip S.;
Han, Kyungreem;
Woodcock, H. Lee;
Brooks, Bernard R.

Publication type:

Article

SAMPL6 host-guest challenge: binding free energies via a multistep approach.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1097, doi. 10.1007/s10822-018-0159-1

By:

Eken, Yiğitcan;
Patel, Prajay;
Díaz, Thomas;
Jones, Michael R.;
Wilson, Angela K.

Publication type:

Article

Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1027, doi. 10.1007/s10822-018-0158-2

By:

Caldararu, Octav;
Olsson, Martin A.;
Misini Ignjatović, Majda;
Wang, Meiting;
Ryde, Ulf

Publication type:

Article

Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1047, doi. 10.1007/s10822-018-0154-6

By:

Papadourakis, Michail;
Bosisio, Stefano;
Michel, Julien

Publication type:

Article

Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1013, doi. 10.1007/s10822-018-0153-7

By:

Song, Lin Frank;
Bansal, Nupur;
Zheng, Zheng;
Merz, Kenneth M.

Publication type:

Article

SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 965, doi. 10.1007/s10822-018-0151-9

By:

Procacci, Piero;
Guarrasi, Massimiliano;
Guarnieri, Guido

Publication type:

Article

Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1179, doi. 10.1007/s10822-018-0150-x

By:

Zeng, Qiao;
Jones, Michael R.;
Brooks, Bernard R.

Publication type:

Article

Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1001, doi. 10.1007/s10822-018-0149-3

By:

Dixon, Tom;
Lotz, Samuel D.;
Dickson, Alex

Publication type:

Article

Absolute binding free energies for the SAMPL6 cucurbit[8]uril host-guest challenge via the AMOEBA polarizable force field.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1087, doi. 10.1007/s10822-018-0147-5

By:

Laury, Marie L.;
Wang, Zhi;
Gordon, Aaron S.;
Ponder, Jay W.

Publication type:

Article

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1139, doi. 10.1007/s10822-018-0145-7

By:

Pracht, Philipp;
Wilcken, Rainer;
Udvarhelyi, Anikó;
Rodde, Stephane;
Grimme, Stefan

Publication type:

Article

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1059, doi. 10.1007/s10822-018-0144-8

By:

Han, Kyungreem;
Hudson, Phillip S.;
Jones, Michael R.;
Nishikawa, Naohiro;
Tofoleanu, Florentina;
Brooks, Bernard R.

Publication type:

Article

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1151, doi. 10.1007/s10822-018-0140-z

By:

Tielker, Nicolas;
Eberlein, Lukas;
Güssregen, Stefan;
Kast, Stefan M.

Publication type:

Article

SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1203, doi. 10.1007/s10822-018-0138-6

By:

Selwa, Edithe;
Kenney, Ian M.;
Beckstein, Oliver;
Iorga, Bogdan I.

Publication type:

Article

Works matching IS 0920654X AND DT 2018 AND VI 32 AND IP 10

Overview of the SAMPL6 host-guest binding affinity prediction challenge.

SAMPL6 challenge results from pKa predictions based on a general Gaussian process model.

pK<sub>a</sub> measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.

Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges.

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale.

SAMPL6 host-guest challenge: binding free energies via a multistep approach.

Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.

Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge.

Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.

SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.

Absolute and relative pK<sub>a</sub> predictions via a DFT approach applied to the SAMPL6 blind challenge.

Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge.

Absolute binding free energies for the SAMPL6 cucurbit[8]uril host-guest challenge via the AMOEBA polarizable force field.

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method.

The SAMPL6 challenge on predicting aqueous pK<sub>a</sub> values from EC-RISM theory.

SAMPL6: calculation of macroscopic pK<sub>a</sub> values from ab initio quantum mechanical free energies.