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 *

71 related articles for article (PubMed ID: 21674810)

  • 1. Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations.
    Huang D; Caflisch A
    ChemMedChem; 2011 Sep; 6(9):1578-80. PubMed ID: 21674810
    [No Abstract]   [Full Text] [Related]  

  • 2. The free energy landscape of small molecule unbinding.
    Huang D; Caflisch A
    PLoS Comput Biol; 2011 Feb; 7(2):e1002002. PubMed ID: 21390201
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Targeting FKBP isoforms with small-molecule ligands.
    Blackburn EA; Walkinshaw MD
    Curr Opin Pharmacol; 2011 Aug; 11(4):365-71. PubMed ID: 21803654
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Protein Structural Memory Influences Ligand Binding Mode(s) and Unbinding Rates.
    Xu M; Caflisch A; Hamm P
    J Chem Theory Comput; 2016 Mar; 12(3):1393-9. PubMed ID: 26799675
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Absolute FKBP binding affinities obtained via nonequilibrium unbinding simulations.
    Ytreberg FM
    J Chem Phys; 2009 Apr; 130(16):164906. PubMed ID: 19405629
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations.
    Pan AC; Xu H; Palpant T; Shaw DE
    J Chem Theory Comput; 2017 Jul; 13(7):3372-3377. PubMed ID: 28582625
    [TBL] [Abstract][Full Text] [Related]  

  • 7. X-ray structures of small ligand-FKBP complexes provide an estimate for hydrophobic interaction energies.
    Burkhard P; Taylor P; Walkinshaw MD
    J Mol Biol; 2000 Jan; 295(4):953-62. PubMed ID: 10656803
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Rapid protein-ligand docking using soft modes from molecular dynamics simulations to account for protein deformability: binding of FK506 to FKBP.
    Zacharias M
    Proteins; 2004 Mar; 54(4):759-67. PubMed ID: 14997571
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
    Draxler SW; Bauer M; Eickmeier C; Nadal S; Nar H; Rangel Rojas D; Seeliger D; Zeeb M; Fiegen D
    J Med Chem; 2020 Jun; 63(11):5856-5864. PubMed ID: 32420743
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Investigation of the binding of a carbohydrate-mimetic peptide to its complementary anticarbohydrate antibody by STD-NMR spectroscopy and molecular-dynamics simulations.
    Szczepina MG; Bleile DW; Pinto BM
    Chemistry; 2011 Oct; 17(41):11446-55. PubMed ID: 21953925
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Binding site detection and druggability index from first principles.
    Seco J; Luque FJ; Barril X
    J Med Chem; 2009 Apr; 52(8):2363-71. PubMed ID: 19296650
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ligand Release Pathways Obtained with WExplore: Residence Times and Mechanisms.
    Dickson A; Lotz SD
    J Phys Chem B; 2016 Jun; 120(24):5377-85. PubMed ID: 27231969
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Characterization of the FKBP.rapamycin.FRB ternary complex.
    Banaszynski LA; Liu CW; Wandless TJ
    J Am Chem Soc; 2005 Apr; 127(13):4715-21. PubMed ID: 15796538
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Stereochemistry and solvent role in protein folding: nuclear magnetic resonance and molecular dynamics studies of poly-L and alternating-L,D homopolypeptides in dimethyl sulfoxide.
    Srivastava KR; Kumar A; Goyal B; Durani S
    J Phys Chem B; 2011 May; 115(20):6700-8. PubMed ID: 21528872
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethyl sulfoxide and methanesulfonic Acid using sum frequency spectroscopy and molecular dynamics simulation.
    Chen X; Minofar B; Jungwirth P; Allen HC
    J Phys Chem B; 2010 Dec; 114(47):15546-53. PubMed ID: 21062065
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Unbinding of nicotine from the acetylcholine binding protein: steered molecular dynamics simulations.
    Liu X; Xu Y; Wang X; Barrantes FJ; Jiang H
    J Phys Chem B; 2008 Apr; 112(13):4087-93. PubMed ID: 18327929
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Elucidation of structure and dynamics in solid octafluoronaphthalene from combined NMR, diffraction, and molecular dynamics studies.
    Ilott AJ; Palucha S; Batsanov AS; Wilson MR; Hodgkinson P
    J Am Chem Soc; 2010 Apr; 132(14):5179-85. PubMed ID: 20334377
    [TBL] [Abstract][Full Text] [Related]  

  • 18. An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network.
    Guardia CM; Gauto DF; Di Lella S; Rabinovich GA; Martí MA; Estrin DA
    J Chem Inf Model; 2011 Aug; 51(8):1918-30. PubMed ID: 21702482
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Importance of loop dynamics in the neocarzinostatin chromophore binding and release mechanisms.
    Wang B; Merz KM
    Phys Chem Chem Phys; 2010 Apr; 12(14):3443-9. PubMed ID: 20336247
    [TBL] [Abstract][Full Text] [Related]  

  • 20. The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme.
    Lin JH; Perryman AL; Schames JR; McCammon JA
    Biopolymers; 2003 Jan; 68(1):47-62. PubMed ID: 12579579
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 4.