165 related articles for article (PubMed ID: 35515820)
1. Importance of protein flexibility in ranking ERK2 Type I
Niu Y; Yao X; Ji H
RSC Adv; 2019 Apr; 9(22):12441-12454. PubMed ID: 35515820
[TBL] [Abstract][Full Text] [Related]
2. Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors.
Kong X; Pan P; Li D; Tian S; Li Y; Hou T
Phys Chem Chem Phys; 2015 Feb; 17(8):6098-113. PubMed ID: 25644934
[TBL] [Abstract][Full Text] [Related]
3. Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK.
Kong X; Sun H; Pan P; Zhu F; Chang S; Xu L; Li Y; Hou T
Phys Chem Chem Phys; 2018 Feb; 20(7):4851-4863. PubMed ID: 29383359
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. 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]
6. Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I
Shen C; Liu H; Wang X; Lei T; Wang E; Xu L; Yu H; Li D; Yao X
Front Pharmacol; 2019; 10():345. PubMed ID: 31024312
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations.
Xu L; Li Y; Li L; Zhou S; Hou T
Mol Biosyst; 2012 Sep; 8(9):2260-73. PubMed ID: 22739754
[TBL] [Abstract][Full Text] [Related]
9. Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study.
Wang X; Pan P; Li Y; Li D; Hou T
Mol Biosyst; 2014 May; 10(5):1196-210. PubMed ID: 24647611
[TBL] [Abstract][Full Text] [Related]
10. Importance of protein flexibility on molecular recognition: modeling binding mechanisms of aminopyrazine inhibitors to Nek2.
Tang X; Wang Z; Lei T; Zhou W; Chang S; Li D
Phys Chem Chem Phys; 2018 Feb; 20(8):5591-5605. PubMed ID: 29270587
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.
Shen M; Zhou S; Li Y; Li D; Hou T
Mol Biosyst; 2013 Oct; 9(10):2435-46. PubMed ID: 23881296
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. 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]
15. Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories.
Ash J; Fourches D
J Chem Inf Model; 2017 Jun; 57(6):1286-1299. PubMed ID: 28471171
[TBL] [Abstract][Full Text] [Related]
16. MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4
Taylor M; Ho J
J Comput Aided Mol Des; 2023 Apr; 37(4):167-182. PubMed ID: 36930332
[TBL] [Abstract][Full Text] [Related]
17. Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors.
Peddi SR; Sivan SK; Manga V
J Biomol Struct Dyn; 2018 Feb; 36(2):486-503. PubMed ID: 28081678
[TBL] [Abstract][Full Text] [Related]
18. Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations.
Zhu J; Wu Y; Xu L; Jin J
Curr Comput Aided Drug Des; 2020; 16(1):17-30. PubMed ID: 31284868
[TBL] [Abstract][Full Text] [Related]
19. Binding and discerning interactions of PTP1B allosteric inhibitors: novel insights from molecular dynamics simulations.
Shinde RN; Sobhia ME
J Mol Graph Model; 2013 Sep; 45():98-110. PubMed ID: 24012873
[TBL] [Abstract][Full Text] [Related]
20. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA.
Greenidge PA; Kramer C; Mozziconacci JC; Sherman W
J Chem Inf Model; 2014 Oct; 54(10):2697-717. PubMed ID: 25266271
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
