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Journal Abstract Search

429 related items for PubMed ID: 23595060

  • 1. Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
    Godschalk F, Genheden S, Söderhjelm P, Ryde U.
    Phys Chem Chem Phys; 2013 May 28; 15(20):7731-9. PubMed ID: 23595060
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  • 5. 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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  • 6. Modeling loop reorganization free energies of acetylcholinesterase: a comparison of explicit and implicit solvent models.
    Olson MA.
    Proteins; 2004 Dec 01; 57(4):645-50. PubMed ID: 15481087
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  • 7. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN, Almagro JC, Hermans J.
    Proteins; 1998 Sep 01; 32(4):399-413. PubMed ID: 9726412
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  • 8. 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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  • 9. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 22; 80(5):1326-42. PubMed ID: 22274991
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  • 11. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.
    Shivakumar D, Deng Y, Roux B.
    J Chem Theory Comput; 2009 Apr 14; 5(4):919-30. PubMed ID: 26609601
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  • 12. 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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  • 13. Influence of the solvent representation on vibrational entropy calculations: generalized born versus distance-dependent dielectric model.
    Kopitz H, Cashman DA, Pfeiffer-Marek S, Gohlke H.
    J Comput Chem; 2012 Apr 05; 33(9):1004-13. PubMed ID: 22298332
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  • 15. The normal-mode entropy in the MM/GBSA method: effect of system truncation, buffer region, and dielectric constant.
    Genheden S, Kuhn O, Mikulskis P, Hoffmann D, Ryde U.
    J Chem Inf Model; 2012 Aug 27; 52(8):2079-88. PubMed ID: 22817270
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  • 18. Develop and test a solvent accessible surface area-based model in conformational entropy calculations.
    Wang J, Hou T.
    J Chem Inf Model; 2012 May 25; 52(5):1199-212. PubMed ID: 22497310
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