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.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

190 related articles for article (PubMed ID: 31386370)

  • 1. Overcoming Challenging Substituent Perturbations with Multisite λ-Dynamics: A Case Study Targeting β-Secretase 1.
    Vilseck JZ; Sohail N; Hayes RL; Brooks CL
    J Phys Chem Lett; 2019 Sep; 10(17):4875-4880. PubMed ID: 31386370
    [TBL] [Abstract][Full Text] [Related]  

  • 2. CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER.
    Zhang H; Kim S; Giese TJ; Lee TS; Lee J; York DM; Im W
    J Chem Inf Model; 2021 Sep; 61(9):4145-4151. PubMed ID: 34521199
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system.
    Baumann HM; Mobley DL
    J Comput Chem; 2024 Sep; 45(23):2024-2033. PubMed ID: 38725239
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization.
    Vilseck JZ; Cervantes LF; Hayes RL; Brooks CL
    J Chem Inf Model; 2022 Mar; 62(6):1479-1488. PubMed ID: 35286093
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Enhanced ligand sampling for relative protein-ligand binding free energy calculations.
    Kaus JW; McCammon JA
    J Phys Chem B; 2015 May; 119(20):6190-7. PubMed ID: 25906170
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Fragment-based designing for the generation of novel leads against BACE1.
    Das S; Chakraborty S; Basu S
    Cent Nerv Syst Agents Med Chem; 2015; 15(1):52-64. PubMed ID: 25625854
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Dynamic Simulation, Docking and DFT Studies Applied to a Set of Anti-Acetylcholinesterase Inhibitors in the enzyme β-Secretase (BACE-1): An Important Therapeutic Target in Alzheimer`s disease.
    Silva-Junior EF; Barcellos Franca PH; Quintans-Junior LJ; Mendonca-Junior FJB; Scotti L; Scotti MT; de Aquino TM; de Araujo-Junior JX
    Curr Comput Aided Drug Des; 2017 Nov; 13(4):266-274. PubMed ID: 28382866
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis.
    Kumar A; Roy S; Tripathi S; Sharma A
    J Biomol Struct Dyn; 2016; 34(2):239-49. PubMed ID: 25707809
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Study on the active mechanism of β-secretase inhibitors by molecular simulations.
    Tian YL; Lv M; Li JJ; Xu T; Zhai HL; Zhang XY
    Eur J Pharm Sci; 2015 Aug; 76():138-48. PubMed ID: 25965961
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations.
    Armacost KA; Goh GB; Brooks CL
    J Chem Theory Comput; 2015 Mar; 11(3):1267-77. PubMed ID: 26579773
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.
    Guest EE; Cervantes LF; Pickett SD; Brooks CL; Hirst JD
    J Chem Inf Model; 2022 Mar; 62(6):1458-1470. PubMed ID: 35258972
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Bennett acceptance ratio method to calculate the binding free energy of BACE1 inhibitors: Theoretical model and design of new ligands of the enzyme.
    Gutiérrez M; Vallejos GA; Cortés MP; Bustos C
    Chem Biol Drug Des; 2019 Jun; 93(6):1117-1128. PubMed ID: 30693676
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study.
    Keränen H; Pérez-Benito L; Ciordia M; Delgado F; Steinbrecher TB; Oehlrich D; van Vlijmen HW; Trabanco AA; Tresadern G
    J Chem Theory Comput; 2017 Mar; 13(3):1439-1453. PubMed ID: 28103438
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Conformational transition in the substrate binding domain of β-secretase exploited by NMA and its implication in inhibitor recognition: BACE1-myricetin a case study.
    Chakraborty S; Kumar S; Basu S
    Neurochem Int; 2011 Jul; 58(8):914-23. PubMed ID: 21354237
    [TBL] [Abstract][Full Text] [Related]  

  • 15. From AChE to BACE1 inhibitors: The role of the amine on the indanone scaffold.
    Rampa A; Mancini F; De Simone A; Falchi F; Belluti F; Di Martino RM; Gobbi S; Andrisano V; Tarozzi A; Bartolini M; Cavalli A; Bisi A
    Bioorg Med Chem Lett; 2015 Jul; 25(14):2804-8. PubMed ID: 26003339
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Molecular insights into the inhibitory mechanism of bi-functional bis-tryptoline triazole against β-secretase (BACE1) enzyme.
    Narang SS; Goyal D; Goyal B
    Amino Acids; 2019 Nov; 51(10-12):1593-1607. PubMed ID: 31654211
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions.
    Chen J; Wang J; Yin B; Pang L; Wang W; Zhu W
    ACS Chem Neurosci; 2019 Oct; 10(10):4303-4318. PubMed ID: 31545898
    [TBL] [Abstract][Full Text] [Related]  

  • 18. D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
    Parks CD; Gaieb Z; Chiu M; Yang H; Shao C; Walters WP; Jansen JM; McGaughey G; Lewis RA; Bembenek SD; Ameriks MK; Mirzadegan T; Burley SK; Amaro RE; Gilson MK
    J Comput Aided Mol Des; 2020 Feb; 34(2):99-119. PubMed ID: 31974851
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Identification of BACE1 inhibitors from Panax ginseng saponins-An Insilco approach.
    Karpagam V; Sathishkumar N; Sathiyamoorthy S; Rasappan P; Shila S; Kim YJ; Yang DC
    Comput Biol Med; 2013 Sep; 43(8):1037-44. PubMed ID: 23816176
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A PM7 dynamic residue-ligand interactions energy landscape of the BACE1 inhibitory pathway by hydroxyethylamine compounds. Part I: The flap closure process.
    Gueto-Tettay C; Martinez-Consuegra A; Zuchniarz J; Gueto-Tettay LR; Drosos-Ramírez JC
    J Mol Graph Model; 2017 Sep; 76():274-288. PubMed ID: 28746905
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.