278 related articles for article (PubMed ID: 26550792)
21. Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.
Shen M; Zhou S; Li Y; Pan P; Zhang L; Hou T
Mol Biosyst; 2013 Mar; 9(3):361-74. PubMed ID: 23340525
[TBL] [Abstract][Full Text] [Related]
22. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
Deng N; Flynn WF; Xia J; Vijayan RS; Zhang B; He P; Mentes A; Gallicchio E; Levy RM
J Comput Aided Mol Des; 2016 Sep; 30(9):743-751. PubMed ID: 27562018
[TBL] [Abstract][Full Text] [Related]
23. Could MM-GBSA be accurate enough for calculation of absolute protein/ligand binding free energies?
Mulakala C; Viswanadhan VN
J Mol Graph Model; 2013 Nov; 46():41-51. PubMed ID: 24121518
[TBL] [Abstract][Full Text] [Related]
24. How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?
Hao D; He X; Ji B; Zhang S; Wang J
J Chem Inf Model; 2020 Dec; 60(12):6624-6633. PubMed ID: 33213150
[TBL] [Abstract][Full Text] [Related]
25. Identification of novel potential β-N-acetyl-D-hexosaminidase inhibitors by virtual screening, molecular dynamics simulation and MM-PBSA calculations.
Liu J; Liu M; Yao Y; Wang J; Li Y; Li G; Wang Y
Int J Mol Sci; 2012; 13(4):4545-4563. PubMed ID: 22605995
[TBL] [Abstract][Full Text] [Related]
26. Discovery of novel and potent InhA inhibitors by an
Hanwarinroj C; Phusi N; Kamsri B; Kamsri P; Punkvang A; Ketrat S; Saparpakorn P; Hannongbua S; Suttisintong K; Kittakoop P; Spencer J; Mulholland AJ; Pungpo P
Future Med Chem; 2022 May; 14(10):717-729. PubMed ID: 35485258
[No Abstract] [Full Text] [Related]
27. An MM/3D-RISM approach for ligand binding affinities.
Genheden S; Luchko T; Gusarov S; Kovalenko A; Ryde U
J Phys Chem B; 2010 Jul; 114(25):8505-16. PubMed ID: 20524650
[TBL] [Abstract][Full Text] [Related]
28. Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge.
Peng C; Wang J; Yu Y; Wang G; Chen Z; Xu Z; Cai T; Shao Q; Shi J; Zhu W
Future Med Chem; 2019 Feb; 11(4):303-321. PubMed ID: 30802139
[No Abstract] [Full Text] [Related]
29. Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.
He X; Man VH; Ji B; Xie XQ; Wang J
J Comput Aided Mol Des; 2019 Jan; 33(1):105-117. PubMed ID: 30218199
[TBL] [Abstract][Full Text] [Related]
30. Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors.
Kalyaanamoorthy S; Chen YP
J Mol Graph Model; 2013 Jul; 44():44-53. PubMed ID: 23732305
[TBL] [Abstract][Full Text] [Related]
31. 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]
32. 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]
33. Covalent docking of large libraries for the discovery of chemical probes.
London N; Miller RM; Krishnan S; Uchida K; Irwin JJ; Eidam O; Gibold L; Cimermančič P; Bonnet R; Shoichet BK; Taunton J
Nat Chem Biol; 2014 Dec; 10(12):1066-72. PubMed ID: 25344815
[TBL] [Abstract][Full Text] [Related]
34. Molecular dynamics-solvated interaction energy studies of protein-protein interactions: the MP1-p14 scaffolding complex.
Cui Q; Sulea T; Schrag JD; Munger C; Hung MN; Naïm M; Cygler M; Purisima EO
J Mol Biol; 2008 Jun; 379(4):787-802. PubMed ID: 18479705
[TBL] [Abstract][Full Text] [Related]
35. Molecular dynamics simulation studies of novel β-lactamase inhibitor.
Ul Haq F; Abro A; Raza S; Liedl KR; Azam SS
J Mol Graph Model; 2017 Jun; 74():143-152. PubMed ID: 28432959
[TBL] [Abstract][Full Text] [Related]
36. Improving virtual screening results with MM/GBSA and MM/PBSA rescoring.
Sahakyan H
J Comput Aided Mol Des; 2021 Jun; 35(6):731-736. PubMed ID: 33983518
[TBL] [Abstract][Full Text] [Related]
37. Structural and energetic insight into the interactions between the benzolactam inhibitors and tumor marker HSP90α.
Guo XY; Qi RP; Xu DG; Liu XH; Yang X
Comput Biol Chem; 2015 Oct; 58():182-91. PubMed ID: 26256798
[TBL] [Abstract][Full Text] [Related]
38. Application of MM-PBSA Methods in Virtual Screening.
Poli G; Granchi C; Rizzolio F; Tuccinardi T
Molecules; 2020 Apr; 25(8):. PubMed ID: 32340232
[TBL] [Abstract][Full Text] [Related]
39. Comparative Study of Interactions between Human cGAS and Inhibitors: Insights from Molecular Dynamics and MM/PBSA Studies.
Wang X; Li W
Int J Mol Sci; 2021 Jan; 22(3):. PubMed ID: 33503880
[TBL] [Abstract][Full Text] [Related]
40. Assessing protein kinase selectivity with molecular dynamics and mm-pbsa binding free energy calculations.
Muzzioli E; Del Rio A; Rastelli G
Chem Biol Drug Des; 2011 Aug; 78(2):252-9. PubMed ID: 21585710
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
