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Journal Abstract Search

277 related items for PubMed ID: 28498675

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  • 2. Surveying implicit solvent models for estimating small molecule absolute hydration free energies.
    Knight JL, Brooks CL.
    J Comput Chem; 2011 Oct; 32(13):2909-23. PubMed ID: 21735452
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  • 5. Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamics.
    Wang J, Tan C, Chanco E, Luo R.
    Phys Chem Chem Phys; 2010 Feb 07; 12(5):1194-202. PubMed ID: 20094685
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  • 6. Finite-size effect on the charging free energy of protein in explicit solvent.
    Ekimoto T, Matubayasi N, Ikeguchi M.
    J Chem Theory Comput; 2015 Jan 13; 11(1):215-23. PubMed ID: 26574219
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  • 7. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL, Dumont E, Chodera JD, Dill KA.
    J Phys Chem B; 2007 Mar 08; 111(9):2242-54. PubMed ID: 17291029
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  • 14. New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces.
    Simões IC, Costa IP, Coimbra JT, Ramos MJ, Fernandes PA.
    J Chem Inf Model; 2017 Jan 23; 57(1):60-72. PubMed ID: 27936711
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  • 15. Advances in implicit models of water solvent to compute conformational free energy and molecular dynamics of proteins at constant pH.
    Vorobjev YN.
    Adv Protein Chem Struct Biol; 2011 Jan 23; 85():281-322. PubMed ID: 21920327
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  • 17. 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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  • 18. 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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  • 19. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.
    Sun H, Wen J, Zhao Y, Li B, McCammon JA.
    J Chem Phys; 2015 Dec 28; 143(24):243110. PubMed ID: 26723595
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  • 20. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.
    Shirts MR, Pande VS.
    J Chem Phys; 2005 Apr 01; 122(13):134508. PubMed ID: 15847482
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