These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
122 related articles for article (PubMed ID: 31555042)
1. The thermodynamics of guest complexation to octa-acid and tetra- Sullivan MR; Yao W; Gibb BC Supramol Chem; 2019; 31(3):184-189. PubMed ID: 31555042 [TBL] [Abstract][Full Text] [Related]
10. Overview of the SAMPL5 host-guest challenge: Are we doing better? Yin J; Henriksen NM; Slochower DR; Shirts MR; Chiu MW; Mobley DL; Gilson MK J Comput Aided Mol Des; 2017 Jan; 31(1):1-19. PubMed ID: 27658802 [TBL] [Abstract][Full Text] [Related]
11. Binding of cyclic carboxylates to octa-acid deep-cavity cavitand. Gibb CL; Gibb BC J Comput Aided Mol Des; 2014 Apr; 28(4):319-25. PubMed ID: 24218290 [TBL] [Abstract][Full Text] [Related]
12. The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method. Yin J; Henriksen NM; Slochower DR; Gilson MK J Comput Aided Mol Des; 2017 Jan; 31(1):133-145. PubMed ID: 27638809 [TBL] [Abstract][Full Text] [Related]
13. Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge. Song LF; Bansal N; Zheng Z; Merz KM J Comput Aided Mol Des; 2018 Oct; 32(10):1013-1026. PubMed ID: 30143917 [TBL] [Abstract][Full Text] [Related]
14. Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge. Papadourakis M; Bosisio S; Michel J J Comput Aided Mol Des; 2018 Oct; 32(10):1047-1058. PubMed ID: 30159717 [TBL] [Abstract][Full Text] [Related]
15. Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods. Caldararu O; Olsson MA; Misini Ignjatović M; Wang M; Ryde U J Comput Aided Mol Des; 2018 Oct; 32(10):1027-1046. PubMed ID: 30203229 [TBL] [Abstract][Full Text] [Related]
16. SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach. Procacci P; Guarrasi M; Guarnieri G J Comput Aided Mol Des; 2018 Oct; 32(10):965-982. PubMed ID: 30128927 [TBL] [Abstract][Full Text] [Related]
17. Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges. Nishikawa N; Han K; Wu X; Tofoleanu F; Brooks BR J Comput Aided Mol Des; 2018 Oct; 32(10):1075-1086. PubMed ID: 30324304 [TBL] [Abstract][Full Text] [Related]
18. SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations. Sun Z J Comput Aided Mol Des; 2021 Jan; 35(1):105-115. PubMed ID: 32776199 [TBL] [Abstract][Full Text] [Related]
19. Absolute binding free energies for the SAMPL6 cucurbit[8]uril host-guest challenge via the AMOEBA polarizable force field. Laury ML; Wang Z; Gordon AS; Ponder JW J Comput Aided Mol Des; 2018 Oct; 32(10):1087-1095. PubMed ID: 30324303 [TBL] [Abstract][Full Text] [Related]