161 related articles for article (PubMed ID: 35515820)
41. 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]
42. Ensemble-based docking using biased molecular dynamics.
Campbell AJ; Lamb ML; Joseph-McCarthy D
J Chem Inf Model; 2014 Jul; 54(7):2127-38. PubMed ID: 24881672
[TBL] [Abstract][Full Text] [Related]
43. 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]
44. Docking, molecular dynamics, binding energy-MM-PBSA studies of naphthofuran derivatives to identify potential dual inhibitors against BACE-1 and GSK-3β.
Kumar A; Srivastava G; Negi AS; Sharma A
J Biomol Struct Dyn; 2019 Feb; 37(2):275-290. PubMed ID: 29310523
[TBL] [Abstract][Full Text] [Related]
45. Molecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling.
Pérez-Castillo Y; Froeyen M; Cabrera-Pérez MA; Nowé A
J Comput Aided Mol Des; 2011 Apr; 25(4):371-93. PubMed ID: 21516317
[TBL] [Abstract][Full Text] [Related]
46. Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations.
Chen SF; Cao Y; Han S; Chen JZ
J Mol Graph Model; 2014 Mar; 48():36-46. PubMed ID: 24374242
[TBL] [Abstract][Full Text] [Related]
47. Examining docking interactions on ERK2 with modular peptide substrates.
Lee S; Warthaka M; Yan C; Kaoud TS; Ren P; Dalby KN
Biochemistry; 2011 Nov; 50(44):9500-10. PubMed ID: 21955038
[TBL] [Abstract][Full Text] [Related]
48. Understanding the specificity of a docking interaction between JNK1 and the scaffolding protein JIP1.
Yan C; Kaoud T; Lee S; Dalby KN; Ren P
J Phys Chem B; 2011 Feb; 115(6):1491-502. PubMed ID: 21261310
[TBL] [Abstract][Full Text] [Related]
49. The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors.
Araki M; Kamiya N; Sato M; Nakatsui M; Hirokawa T; Okuno Y
J Chem Inf Model; 2016 Dec; 56(12):2445-2456. PubMed ID: 28024406
[TBL] [Abstract][Full Text] [Related]
50. Novel and Potential Small Molecule Scaffolds as DYRK1A Inhibitors by Integrated Molecular Docking-Based Virtual Screening and Dynamics Simulation Study.
Shahroz MM; Sharma HK; Altamimi ASA; Alamri MA; Ali A; Ali A; Alqahtani S; Altharawi A; Alabbas AB; Alossaimi MA; Riadi Y; Firoz A; Afzal O
Molecules; 2022 Feb; 27(4):. PubMed ID: 35208955
[TBL] [Abstract][Full Text] [Related]
51. In silico screening and study of novel ERK2 inhibitors using 3D QSAR, docking and molecular dynamics.
Larif S; Salem CB; Hmouda H; Bouraoui K
J Mol Graph Model; 2014 Sep; 53():1-12. PubMed ID: 25064438
[TBL] [Abstract][Full Text] [Related]
52. Identification of a novel target site for ATP-independent ERK2 inhibitors.
Yoshida M; Nagao H; Sugiyama H; Sawa M; Kinoshita T
Biochem Biophys Res Commun; 2022 Feb; 593():73-78. PubMed ID: 35063772
[TBL] [Abstract][Full Text] [Related]
53. Identification of the hot spot residues for pyridine derivative inhibitor CCT251455 and ATP substrate binding on monopolar spindle 1 (MPS1) kinase by molecular dynamic simulation.
Chen K; Duan W; Han Q; Sun X; Li W; Hu S; Wan J; Wu J; Ge Y; Liu D
J Biomol Struct Dyn; 2019 Feb; 37(3):611-622. PubMed ID: 29380674
[TBL] [Abstract][Full Text] [Related]
54. Plasticity of the Binding Site of Renin: Optimized Selection of Protein Structures for Ensemble Docking.
Strecker C; Meyer B
J Chem Inf Model; 2018 May; 58(5):1121-1131. PubMed ID: 29683661
[TBL] [Abstract][Full Text] [Related]
55. Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility.
Tian S; Sun H; Pan P; Li D; Zhen X; Li Y; Hou T
J Chem Inf Model; 2014 Oct; 54(10):2664-79. PubMed ID: 25233367
[TBL] [Abstract][Full Text] [Related]
56. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.
Athanasiou C; Vasilakaki S; Dellis D; Cournia Z
J Comput Aided Mol Des; 2018 Jan; 32(1):21-44. PubMed ID: 29119352
[TBL] [Abstract][Full Text] [Related]
57. Identification of novel serotonin reuptake inhibitors targeting central and allosteric binding sites: A virtual screening and molecular dynamics simulations study.
Erol I; Aksoydan B; Kantarcioglu I; Salmas RE; Durdagi S
J Mol Graph Model; 2017 Jun; 74():193-202. PubMed ID: 28499269
[TBL] [Abstract][Full Text] [Related]
58. Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures.
Yau MQ; Emtage AL; Chan NJY; Doughty SW; Loo JSE
J Comput Aided Mol Des; 2019 May; 33(5):487-496. PubMed ID: 30989574
[TBL] [Abstract][Full Text] [Related]
59. Some Flavolignans as Potent Sars-Cov-2 Inhibitors
Cetin A
Curr Comput Aided Drug Des; 2022; 18(5):337-346. PubMed ID: 35975852
[TBL] [Abstract][Full Text] [Related]
60. Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses.
Yu Y; Wang Z; Wang L; Tian S; Hou T; Sun H
J Cheminform; 2022 Aug; 14(1):56. PubMed ID: 35987841
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]