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.
2. SAMPL6 host-guest challenge: binding free energies via a multistep approach. Eken Y; Patel P; Díaz T; Jones MR; Wilson AK J Comput Aided Mol Des; 2018 Oct; 32(10):1097-1115. PubMed ID: 30225724 [TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Rizzi A; Jensen T; Slochower DR; Aldeghi M; Gapsys V; Ntekoumes D; Bosisio S; Papadourakis M; Henriksen NM; de Groot BL; Cournia Z; Dickson A; Michel J; Gilson MK; Shirts MR; Mobley DL; Chodera JD J Comput Aided Mol Des; 2020 May; 34(5):601-633. PubMed ID: 31984465 [TBL] [Abstract][Full Text] [Related]
6. 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]
12. On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge. Bansal N; Zheng Z; Cerutti DS; Merz KM J Comput Aided Mol Des; 2017 Jan; 31(1):47-60. PubMed ID: 27699553 [TBL] [Abstract][Full Text] [Related]
13. An overview of the SAMPL8 host-guest binding challenge. Amezcua M; Setiadi J; Ge Y; Mobley DL J Comput Aided Mol Des; 2022 Oct; 36(10):707-734. PubMed ID: 36229622 [TBL] [Abstract][Full Text] [Related]
14. Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method. Han K; Hudson PS; Jones MR; Nishikawa N; Tofoleanu F; Brooks BR J Comput Aided Mol Des; 2018 Oct; 32(10):1059-1073. PubMed ID: 30084077 [TBL] [Abstract][Full Text] [Related]
15. Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3. Sure R; Antony J; Grimme S J Phys Chem B; 2014 Mar; 118(12):3431-40. PubMed ID: 24588346 [TBL] [Abstract][Full Text] [Related]
16. 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]
17. Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale. Hudson PS; Han K; Woodcock HL; Brooks BR J Comput Aided Mol Des; 2018 Oct; 32(10):983-999. PubMed ID: 30276502 [TBL] [Abstract][Full Text] [Related]
18. A General Picture of Cucurbit[8]uril Host-Guest Binding. Sun Z; Huai Z; He Q; Liu Z J Chem Inf Model; 2021 Dec; 61(12):6107-6134. PubMed ID: 34818004 [TBL] [Abstract][Full Text] [Related]
19. SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations. Sun Z; He Q; Li X; Zhu Z J Comput Aided Mol Des; 2020 May; 34(5):589-600. PubMed ID: 31974852 [TBL] [Abstract][Full Text] [Related]
20. 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] [Next] [New Search]