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 *

198 related articles for article (PubMed ID: 26103621)

  • 1. Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations.
    Mollica L; Decherchi S; Zia SR; Gaspari R; Cavalli A; Rocchia W
    Sci Rep; 2015 Jun; 5():11539. PubMed ID: 26103621
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
    Schuetz DA; Bernetti M; Bertazzo M; Musil D; Eggenweiler HM; Recanatini M; Masetti M; Ecker GF; Cavalli A
    J Chem Inf Model; 2019 Jan; 59(1):535-549. PubMed ID: 30500211
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.
    Kokh DB; Amaral M; Bomke J; Grädler U; Musil D; Buchstaller HP; Dreyer MK; Frech M; Lowinski M; Vallee F; Bianciotto M; Rak A; Wade RC
    J Chem Theory Comput; 2018 Jul; 14(7):3859-3869. PubMed ID: 29768913
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.
    Bianciotto M; Gkeka P; Kokh DB; Wade RC; Minoux H
    J Chem Theory Comput; 2021 Oct; 17(10):6522-6535. PubMed ID: 34494849
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
    Wolf S; Amaral M; Lowinski M; Vallée F; Musil D; Güldenhaupt J; Dreyer MK; Bomke J; Frech M; Schlitter J; Gerwert K
    J Chem Inf Model; 2019 Dec; 59(12):5135-5147. PubMed ID: 31697501
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.
    Mollica L; Theret I; Antoine M; Perron-Sierra F; Charton Y; Fourquez JM; Wierzbicki M; Boutin JA; Ferry G; Decherchi S; Bottegoni G; Ducrot P; Cavalli A
    J Med Chem; 2016 Aug; 59(15):7167-76. PubMed ID: 27391254
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Ligand Binding, Unbinding, and Allosteric Effects: Deciphering Small-Molecule Modulation of HSP90.
    D'Annessa I; Raniolo S; Limongelli V; Di Marino D; Colombo G
    J Chem Theory Comput; 2019 Nov; 15(11):6368-6381. PubMed ID: 31538783
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics.
    Chiu SH; Xie L
    J Chem Inf Model; 2016 Jun; 56(6):1164-74. PubMed ID: 27159844
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
    Schuetz DA; Richter L; Amaral M; Grandits M; Grädler U; Musil D; Buchstaller HP; Eggenweiler HM; Frech M; Ecker GF
    J Med Chem; 2018 May; 61(10):4397-4411. PubMed ID: 29701469
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The prediction of protein-ligand unbinding for modern drug discovery.
    Zhang Q; Zhao N; Meng X; Yu F; Yao X; Liu H
    Expert Opin Drug Discov; 2022 Feb; 17(2):191-205. PubMed ID: 34731059
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
    Badaoui M; Buigues PJ; Berta D; Mandana GM; Gu H; Földes T; Dickson CJ; Hornak V; Kato M; Molteni C; Parsons S; Rosta E
    J Chem Theory Comput; 2022 Apr; 18(4):2543-2555. PubMed ID: 35195418
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.
    Bertazzo M; Bernetti M; Recanatini M; Masetti M; Cavalli A
    J Chem Inf Model; 2018 Feb; 58(2):490-500. PubMed ID: 29378136
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Probing Hydration Patterns in Class-A GPCRs via Biased MD: The A
    Zia SR; Gaspari R; Decherchi S; Rocchia W
    J Chem Theory Comput; 2016 Dec; 12(12):6049-6061. PubMed ID: 27951680
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Integrating Pharmacophore into Membrane Molecular Dynamics Simulations to Improve Homology Modeling of G Protein-coupled Receptors with Ligand Selectivity: A2A Adenosine Receptor as an Example.
    Zeng L; Guan M; Jin H; Liu Z; Zhang L
    Chem Biol Drug Des; 2015 Dec; 86(6):1438-50. PubMed ID: 26072970
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Unbinding of Translocator Protein 18 kDa (TSPO) Ligands: From in Vitro Residence Time to in Vivo Efficacy via in Silico Simulations.
    Bruno A; Barresi E; Simola N; Da Pozzo E; Costa B; Novellino E; Da Settimo F; Martini C; Taliani S; Cosconati S
    ACS Chem Neurosci; 2019 Aug; 10(8):3805-3814. PubMed ID: 31268683
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor.
    Chen D; Ranganathan A; IJzerman AP; Siegal G; Carlsson J
    J Chem Inf Model; 2013 Oct; 53(10):2701-14. PubMed ID: 23971943
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Decoding the Role of Water Dynamics in Ligand-Protein Unbinding: CRF1R as a Test Case.
    Bortolato A; Deflorian F; Weiss DR; Mason JS
    J Chem Inf Model; 2015 Sep; 55(9):1857-66. PubMed ID: 26335976
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes.
    Zhou Y; Zou R; Kuang G; Långström B; Halldin C; Ågren H; Tu Y
    J Chem Inf Model; 2019 Sep; 59(9):3910-3918. PubMed ID: 31454236
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Molecular Dynamics Simulations Reveal the Mechanisms of Allosteric Activation of Hsp90 by Designed Ligands.
    Vettoretti G; Moroni E; Sattin S; Tao J; Agard DA; Bernardi A; Colombo G
    Sci Rep; 2016 Apr; 6():23830. PubMed ID: 27032695
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Could the FDA-approved anti-HIV PR inhibitors be promising anticancer agents? An answer from enhanced docking approach and molecular dynamics analyses.
    Arodola OA; Soliman ME
    Drug Des Devel Ther; 2015; 9():6055-65. PubMed ID: 26622167
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.