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 *

155 related articles for article (PubMed ID: 16838311)

  • 1. A computational analysis of the binding affinities of FKBP12 inhibitors using the MM-PB/SA method.
    Xu Y; Wang R
    Proteins; 2006 Sep; 64(4):1058-68. PubMed ID: 16838311
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Interpretation of the binding affinities of PTP1B inhibitors with the MM-GB/SA method and the X-score scoring function.
    Zhang X; Li X; Wang R
    J Chem Inf Model; 2009 Apr; 49(4):1033-48. PubMed ID: 19320460
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.
    van Lipzig MM; ter Laak AM; Jongejan A; Vermeulen NP; Wamelink M; Geerke D; Meerman JH
    J Med Chem; 2004 Feb; 47(4):1018-30. PubMed ID: 14761204
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Prediction of the binding free energies of new TIBO-like HIV-1 reverse transcriptase inhibitors using a combination of PROFEC, PB/SA, CMC/MD, and free energy calculations.
    Eriksson MA; Pitera J; Kollman PA
    J Med Chem; 1999 Mar; 42(5):868-81. PubMed ID: 10072684
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors.
    Wittayanarakul K; Hannongbua S; Feig M
    J Comput Chem; 2008 Apr; 29(5):673-85. PubMed ID: 17849388
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Incorporating receptor flexibility in the molecular design of protein interfaces.
    Li L; Liang S; Pilcher MM; Meroueh SO
    Protein Eng Des Sel; 2009 Sep; 22(9):575-86. PubMed ID: 19643976
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.
    Stoica I; Sadiq SK; Coveney PV
    J Am Chem Soc; 2008 Feb; 130(8):2639-48. PubMed ID: 18225901
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: application to influenza neuraminidase.
    Bonnet P; Bryce RA
    J Mol Graph Model; 2005 Oct; 24(2):147-56. PubMed ID: 16098779
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM; Degliesposti G; Sgobba M; Rastelli G
    Bioorg Med Chem; 2007 Dec; 15(24):7865-77. PubMed ID: 17870536
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Molecular insight into pseudolysin inhibition using the MM-PBSA and LIE methods.
    Adekoya OA; Willassen NP; Sylte I
    J Struct Biol; 2006 Feb; 153(2):129-44. PubMed ID: 16376106
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics simulations.
    Rizzo RC; Toba S; Kuntz ID
    J Med Chem; 2004 Jun; 47(12):3065-74. PubMed ID: 15163188
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Binding of antifusion peptides with HIVgp41 from molecular dynamics simulations: quantitative correlation with experiment.
    Strockbine B; Rizzo RC
    Proteins; 2007 May; 67(3):630-42. PubMed ID: 17335007
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Exploring the binding of inhibitors derived from tetrabromobenzimidazole to the CK2 protein using a QM/MM-PB/SA approach.
    Retegan M; Milet A; Jamet H
    J Chem Inf Model; 2009 Apr; 49(4):963-71. PubMed ID: 19354274
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Structure and thermodynamics of RNA-protein binding: using molecular dynamics and free energy analyses to calculate the free energies of binding and conformational change.
    Reyes CM; Kollman PA
    J Mol Biol; 2000 Apr; 297(5):1145-58. PubMed ID: 10764579
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Comparison between computational alanine scanning and per-residue binding free energy decomposition for protein-protein association using MM-GBSA: application to the TCR-p-MHC complex.
    Zoete V; Michielin O
    Proteins; 2007 Jun; 67(4):1026-47. PubMed ID: 17377991
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics.
    Jayachandran G; Shirts MR; Park S; Pande VS
    J Chem Phys; 2006 Aug; 125(8):084901. PubMed ID: 16965051
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Continuum solvation models in the linear interaction energy method.
    Carlsson J; Andér M; Nervall M; Aqvist J
    J Phys Chem B; 2006 Jun; 110(24):12034-41. PubMed ID: 16800513
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Explicitly solvated ligand contribution to continuum solvation models for binding free energies: selectivity of theophylline binding to an RNA aptamer.
    Freedman H; Huynh LP; Le L; Cheatham TE; Tuszynski JA; Truong TN
    J Phys Chem B; 2010 Feb; 114(6):2227-37. PubMed ID: 20099932
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Insights into activation and RNA binding of trp RNA-binding attenuation protein (TRAP) through all-atom simulations.
    Murtola T; Vattulainen I; Falck E
    Proteins; 2008 Jun; 71(4):1995-2011. PubMed ID: 18186477
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design.
    Zhou Z; Bates M; Madura JD
    Proteins; 2006 Nov; 65(3):580-92. PubMed ID: 16972282
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.