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.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

457 related items for PubMed ID: 25212393

  • 1. Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.
    Fox SJ, Dziedzic J, Fox T, Tautermann CS, Skylaris CK.
    Proteins; 2014 Dec; 82(12):3335-46. PubMed ID: 25212393
    [Abstract] [Full Text] [Related]

  • 2. Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: comparison of chrysin and flavopiridol.
    Tsitsanou KE, Hayes JM, Keramioti M, Mamais M, Oikonomakos NG, Kato A, Leonidas DD, Zographos SE.
    Food Chem Toxicol; 2013 Nov; 61():14-27. PubMed ID: 23279842
    [Abstract] [Full Text] [Related]

  • 3. A model binding site for testing scoring functions in molecular docking.
    Wei BQ, Baase WA, Weaver LH, Matthews BW, Shoichet BK.
    J Mol Biol; 2002 Sep 13; 322(2):339-55. PubMed ID: 12217695
    [Abstract] [Full Text] [Related]

  • 4. Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.
    Katkova EV, Onufriev AV, Aguilar B, Sulimov VB.
    J Mol Graph Model; 2017 Mar 13; 72():70-80. PubMed ID: 28064081
    [Abstract] [Full Text] [Related]

  • 5. QM/MM-PBSA method to estimate free energies for reactions in proteins.
    Kaukonen M, Söderhjelm P, Heimdal J, Ryde U.
    J Phys Chem B; 2008 Oct 02; 112(39):12537-48. PubMed ID: 18781715
    [Abstract] [Full Text] [Related]

  • 6. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.
    Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK.
    J Phys Chem B; 2013 Aug 15; 117(32):9478-85. PubMed ID: 23841453
    [Abstract] [Full Text] [Related]

  • 7.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 8.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 9. Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.
    Fox SJ, Pittock C, Fox T, Tautermann CS, Malcolm N, Skylaris CK.
    J Chem Phys; 2011 Dec 14; 135(22):224107. PubMed ID: 22168680
    [Abstract] [Full Text] [Related]

  • 10. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P, Kongsted J, Genheden S, Ryde U.
    Interdiscip Sci; 2010 Mar 14; 2(1):21-37. PubMed ID: 20640794
    [Abstract] [Full Text] [Related]

  • 11. Fragment quantum mechanical calculation of proteins and its applications.
    He X, Zhu T, Wang X, Liu J, Zhang JZ.
    Acc Chem Res; 2014 Sep 16; 47(9):2748-57. PubMed ID: 24851673
    [Abstract] [Full Text] [Related]

  • 12. Modeling protein-small molecule interactions: structure and thermodynamics of noble gases binding in a cavity in mutant phage T4 lysozyme L99A.
    Mann G, Hermans J.
    J Mol Biol; 2000 Sep 29; 302(4):979-89. PubMed ID: 10993736
    [Abstract] [Full Text] [Related]

  • 13.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 14.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 15. Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase.
    Archontis G, Simonson T, Karplus M.
    J Mol Biol; 2001 Feb 16; 306(2):307-27. PubMed ID: 11237602
    [Abstract] [Full Text] [Related]

  • 16. 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; 15(24):7865-77. PubMed ID: 17870536
    [Abstract] [Full Text] [Related]

  • 17.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 18.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 19.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 20. How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?
    Kollar J, Frecer V.
    J Mol Model; 2017 Dec 12; 24(1):11. PubMed ID: 29234892
    [Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 23.