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.
97 related articles for article (PubMed ID: 31593627)
1. String Method for Protein-Protein Binding Free-Energy Calculations. Suh D; Jo S; Jiang W; Chipot C; Roux B J Chem Theory Comput; 2019 Nov; 15(11):5829-5844. PubMed ID: 31593627 [TBL] [Abstract][Full Text] [Related]
2. Computational scheme for pH-dependent binding free energy calculation with explicit solvent. Lee J; Miller BT; Brooks BR Protein Sci; 2016 Jan; 25(1):231-43. PubMed ID: 26189656 [TBL] [Abstract][Full Text] [Related]
7. 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]
8. 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]
9. 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]
10. Effect of interprotein polarization on protein-protein binding energy. Ji CG; Zhang JZ J Comput Chem; 2012 Jun; 33(16):1416-20. PubMed ID: 22495971 [TBL] [Abstract][Full Text] [Related]
15. Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations. Monroe JI; Shirts MR J Comput Aided Mol Des; 2014 Apr; 28(4):401-15. PubMed ID: 24610238 [TBL] [Abstract][Full Text] [Related]
16. Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy. Bertazzo M; Gobbo D; Decherchi S; Cavalli A J Chem Theory Comput; 2021 Aug; 17(8):5287-5300. PubMed ID: 34260233 [TBL] [Abstract][Full Text] [Related]
17. Efficient determination of protein-protein standard binding free energies from first principles. Gumbart JC; Roux B; Chipot C J Chem Theory Comput; 2013 Aug; 9(8):. PubMed ID: 24179453 [TBL] [Abstract][Full Text] [Related]
18. Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution. Liu P; Shao X; Chipot C; Cai W Phys Chem Chem Phys; 2014 Nov; 16(44):24169-72. PubMed ID: 25311103 [TBL] [Abstract][Full Text] [Related]
19. A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge. Ghorbani M; Hudson PS; Jones MR; Aviat F; Meana-Pañeda R; Klauda JB; Brooks BR J Comput Aided Mol Des; 2021 May; 35(5):667-677. PubMed ID: 33939083 [TBL] [Abstract][Full Text] [Related]
20. AMOEBA binding free energies for the SAMPL7 TrimerTrip host-guest challenge. Shi Y; Laury ML; Wang Z; Ponder JW J Comput Aided Mol Des; 2021 Jan; 35(1):79-93. PubMed ID: 33140208 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]