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

161 related items for PubMed ID: 22183552

  • 1. Independent-Trajectory Thermodynamic Integration: a practical guide to protein-drug binding free energy calculations using distributed computing.
    Lawrenz M, Baron R, Wang Y, McCammon JA.
    Methods Mol Biol; 2012; 819():469-86. PubMed ID: 22183552
    [Abstract] [Full Text] [Related]

  • 2. Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies.
    Lawrenz M, Baron R, Wang Y, McCammon JA.
    J Chem Theory Comput; 2011 Jun 02; 7(7):2224-2232. PubMed ID: 21811708
    [Abstract] [Full Text] [Related]

  • 3. A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.
    Woods CJ, Malaisree M, Hannongbua S, Mulholland AJ.
    J Chem Phys; 2011 Feb 07; 134(5):054114. PubMed ID: 21303099
    [Abstract] [Full Text] [Related]

  • 4. Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors.
    Riniker S, Christ CD, Hansen N, Mark AE, Nair PC, van Gunsteren WF.
    J Chem Phys; 2011 Jul 14; 135(2):024105. PubMed ID: 21766923
    [Abstract] [Full Text] [Related]

  • 5.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 6. Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSA.
    Genheden S, Nilsson I, Ryde U.
    J Chem Inf Model; 2011 Apr 25; 51(4):947-58. PubMed ID: 21417269
    [Abstract] [Full Text] [Related]

  • 7. Linear interaction energy: method and applications in drug design.
    Gutiérrez-de-Terán H, Aqvist J.
    Methods Mol Biol; 2012 Apr 25; 819():305-23. PubMed ID: 22183545
    [Abstract] [Full Text] [Related]

  • 8. Protein-ligand binding affinity by nonequilibrium free energy methods.
    Cossins BP, Foucher S, Edge CM, Essex JW.
    J Phys Chem B; 2008 Nov 27; 112(47):14985-92. PubMed ID: 18973369
    [Abstract] [Full Text] [Related]

  • 9. Calculation of absolute protein-ligand binding free energy using distributed replica sampling.
    Rodinger T, Howell PL, Pomès R.
    J Chem Phys; 2008 Oct 21; 129(15):155102. PubMed ID: 19045232
    [Abstract] [Full Text] [Related]

  • 10. Accelerated molecular dynamics in computational drug design.
    Wereszczynski J, McCammon JA.
    Methods Mol Biol; 2012 Oct 21; 819():515-24. PubMed ID: 22183555
    [Abstract] [Full Text] [Related]

  • 11. Accuracy assessment and automation of free energy calculations for drug design.
    Christ CD, Fox T.
    J Chem Inf Model; 2014 Jan 27; 54(1):108-20. PubMed ID: 24256082
    [Abstract] [Full Text] [Related]

  • 12. Calculation of absolute protein-ligand binding constants with the molecular dynamics free energy perturbation method.
    Woo HJ.
    Methods Mol Biol; 2008 Jan 27; 443():109-20. PubMed ID: 18446284
    [Abstract] [Full Text] [Related]

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

  • 14. Free energy calculations of protein-ligand interactions.
    de Ruiter A, Oostenbrink C.
    Curr Opin Chem Biol; 2011 Aug 27; 15(4):547-52. PubMed ID: 21684797
    [Abstract] [Full Text] [Related]

  • 15. Absolute Alchemical Free Energy Calculations for Ligand Binding: A Beginner's Guide.
    Aldeghi M, Bluck JP, Biggin PC.
    Methods Mol Biol; 2018 Aug 27; 1762():199-232. PubMed ID: 29594774
    [Abstract] [Full Text] [Related]

  • 16. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
    Sham YY, Chu ZT, Tao H, Warshel A.
    Proteins; 2000 Jun 01; 39(4):393-407. PubMed ID: 10813821
    [Abstract] [Full Text] [Related]

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

  • 18. Assessment of nonequilibrium free energy methods.
    Cossins BP, Foucher S, Edge CM, Essex JW.
    J Phys Chem B; 2009 Apr 23; 113(16):5508-19. PubMed ID: 19368411
    [Abstract] [Full Text] [Related]

  • 19. What determines the van der Waals coefficient beta in the LIE (linear interaction energy) method to estimate binding free energies using molecular dynamics simulations?
    Wang W, Wang J, Kollman PA.
    Proteins; 1999 Feb 15; 34(3):395-402. PubMed ID: 10024025
    [Abstract] [Full Text] [Related]

  • 20. Rapid estimation of relative protein-ligand binding affinities using a high-throughput version of MM-PBSA.
    Brown SP, Muchmore SW.
    J Chem Inf Model; 2007 Feb 15; 47(4):1493-503. PubMed ID: 17518461
    [Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 9.