380 related articles for article (PubMed ID: 31062799)
1. Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes.
Weng G; Wang E; Chen F; Sun H; Wang Z; Hou T
Phys Chem Chem Phys; 2019 May; 21(19):10135-10145. PubMed ID: 31062799
[TBL] [Abstract][Full Text] [Related]
2. Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking.
Chen F; Liu H; Sun H; Pan P; Li Y; Li D; Hou T
Phys Chem Chem Phys; 2016 Aug; 18(32):22129-39. PubMed ID: 27444142
[TBL] [Abstract][Full Text] [Related]
3. Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes.
Jiang D; Du H; Zhao H; Deng Y; Wu Z; Wang J; Zeng Y; Zhang H; Wang X; Wang E; Hou T; Hsieh CY
Phys Chem Chem Phys; 2024 Mar; 26(13):10323-10335. PubMed ID: 38501198
[TBL] [Abstract][Full Text] [Related]
4. Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes.
Chen F; Sun H; Wang J; Zhu F; Liu H; Wang Z; Lei T; Li Y; Hou T
RNA; 2018 Sep; 24(9):1183-1194. PubMed ID: 29930024
[TBL] [Abstract][Full Text] [Related]
5. Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches.
Sun H; Duan L; Chen F; Liu H; Wang Z; Pan P; Zhu F; Zhang JZH; Hou T
Phys Chem Chem Phys; 2018 May; 20(21):14450-14460. PubMed ID: 29785435
[TBL] [Abstract][Full Text] [Related]
6. Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.
Sun H; Li Y; Shen M; Tian S; Xu L; Pan P; Guan Y; Hou T
Phys Chem Chem Phys; 2014 Oct; 16(40):22035-45. PubMed ID: 25205360
[TBL] [Abstract][Full Text] [Related]
7. Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions.
Wang E; Weng G; Sun H; Du H; Zhu F; Chen F; Wang Z; Hou T
Phys Chem Chem Phys; 2019 Sep; 21(35):18958-18969. PubMed ID: 31453590
[TBL] [Abstract][Full Text] [Related]
8. Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models.
Xu L; Sun H; Li Y; Wang J; Hou T
J Phys Chem B; 2013 Jul; 117(28):8408-21. PubMed ID: 23789789
[TBL] [Abstract][Full Text] [Related]
9. Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.
Sun H; Li Y; Tian S; Xu L; Hou T
Phys Chem Chem Phys; 2014 Aug; 16(31):16719-29. PubMed ID: 24999761
[TBL] [Abstract][Full Text] [Related]
10. Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.
Hou T; Wang J; Li Y; Wang W
J Comput Chem; 2011 Apr; 32(5):866-77. PubMed ID: 20949517
[TBL] [Abstract][Full Text] [Related]
11. dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking.
Spiliotopoulos D; Kastritis PL; Melquiond AS; Bonvin AM; Musco G; Rocchia W; Spitaleri A
Front Mol Biosci; 2016; 3():46. PubMed ID: 27630991
[TBL] [Abstract][Full Text] [Related]
12. Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.
Hou T; Wang J; Li Y; Wang W
J Chem Inf Model; 2011 Jan; 51(1):69-82. PubMed ID: 21117705
[TBL] [Abstract][Full Text] [Related]
13. Assessing the Performance of MM/PBSA, MM/GBSA, and QM-MM/GBSA Approaches on Protein/Carbohydrate Complexes: Effect of Implicit Solvent Models, QM Methods, and Entropic Contributions.
Mishra SK; Koča J
J Phys Chem B; 2018 Aug; 122(34):8113-8121. PubMed ID: 30084252
[TBL] [Abstract][Full Text] [Related]
14. Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA.
Rastelli G; Del Rio A; Degliesposti G; Sgobba M
J Comput Chem; 2010 Mar; 31(4):797-810. PubMed ID: 19569205
[TBL] [Abstract][Full Text] [Related]
15. farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods.
Wang Z; Wang X; Li Y; Lei T; Wang E; Li D; Kang Y; Zhu F; Hou T
Bioinformatics; 2019 May; 35(10):1777-1779. PubMed ID: 30329012
[TBL] [Abstract][Full Text] [Related]
16. Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.
Wang B; Li L; Hurley TD; Meroueh SO
J Chem Inf Model; 2013 Oct; 53(10):2659-70. PubMed ID: 24032517
[TBL] [Abstract][Full Text] [Related]
17. Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations.
Sgobba M; Caporuscio F; Anighoro A; Portioli C; Rastelli G
Eur J Med Chem; 2012 Dec; 58():431-40. PubMed ID: 23153814
[TBL] [Abstract][Full Text] [Related]
18. Develop and test a solvent accessible surface area-based model in conformational entropy calculations.
Wang J; Hou T
J Chem Inf Model; 2012 May; 52(5):1199-212. PubMed ID: 22497310
[TBL] [Abstract][Full Text] [Related]
19. Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.
Virtanen SI; Niinivehmas SP; Pentikäinen OT
J Mol Graph Model; 2015 Nov; 62():303-318. PubMed ID: 26550792
[TBL] [Abstract][Full Text] [Related]
20. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design.
Wang E; Sun H; Wang J; Wang Z; Liu H; Zhang JZH; Hou T
Chem Rev; 2019 Aug; 119(16):9478-9508. PubMed ID: 31244000
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]