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Journal Abstract Search

884 related items for PubMed ID: 21728337

  • 1. Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration.
    Genheden S, Mikulskis P, Hu L, Kongsted J, Söderhjelm P, Ryde U.
    J Am Chem Soc; 2011 Aug 24; 133(33):13081-92. PubMed ID: 21728337
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  • 3. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 24; 80(5):1326-42. PubMed ID: 22274991
    [Abstract] [Full Text] [Related]

  • 4. On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.
    Levy RM, Zhang LY, Gallicchio E, Felts AK.
    J Am Chem Soc; 2003 Aug 06; 125(31):9523-30. PubMed ID: 12889983
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  • 5. 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 06; 72():70-80. PubMed ID: 28064081
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  • 6. Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy.
    Gauto DF, Di Lella S, Guardia CM, Estrin DA, Martí MA.
    J Phys Chem B; 2009 Jun 25; 113(25):8717-24. PubMed ID: 19485380
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  • 7. Nonpolar Solvation Free Energies of Protein-Ligand Complexes.
    Genheden S, Kongsted J, Söderhjelm P, Ryde U.
    J Chem Theory Comput; 2010 Nov 09; 6(11):3558-68. PubMed ID: 26617102
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  • 9. Continuum solvation models in the linear interaction energy method.
    Carlsson J, Andér M, Nervall M, Aqvist J.
    J Phys Chem B; 2006 Jun 22; 110(24):12034-41. PubMed ID: 16800513
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  • 11. 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 18; 114(6):2227-37. PubMed ID: 20099932
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  • 12. Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.
    Tang E, Di Tommaso D, de Leeuw NH.
    Phys Chem Chem Phys; 2010 Nov 07; 12(41):13804-15. PubMed ID: 20862433
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  • 15. Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.
    Gresh N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L.
    J Phys Chem B; 2011 Jun 30; 115(25):8304-16. PubMed ID: 21650197
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  • 17. An MM/3D-RISM approach for ligand binding affinities.
    Genheden S, Luchko T, Gusarov S, Kovalenko A, Ryde U.
    J Phys Chem B; 2010 Jul 01; 114(25):8505-16. PubMed ID: 20524650
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  • 18. Hydration in discrete water. A mean field, cellular automata based approach to calculating hydration free energies.
    Setny P, Zacharias M.
    J Phys Chem B; 2010 Jul 08; 114(26):8667-75. PubMed ID: 20552986
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  • 19. Estimating protein-ligand binding free energy: atomic solvation parameters for partition coefficient and solvation free energy calculation.
    Pei J, Wang Q, Zhou J, Lai L.
    Proteins; 2004 Dec 01; 57(4):651-64. PubMed ID: 15390269
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