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165 related items for PubMed ID: 24622881

  • 1. Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory.
    Fu J, Liu Y, Wu J.
    J Comput Aided Mol Des; 2014 Mar; 28(3):299-304. PubMed ID: 24622881
    [Abstract] [Full Text] [Related]

  • 2. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.
    König G, Pickard FC, Mei Y, Brooks BR.
    J Comput Aided Mol Des; 2014 Mar; 28(3):245-57. PubMed ID: 24504703
    [Abstract] [Full Text] [Related]

  • 3. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.
    König G, Mei Y, Pickard FC, Simmonett AC, Miller BT, Herbert JM, Woodcock HL, Brooks BR, Shao Y.
    J Chem Theory Comput; 2016 Jan 12; 12(1):332-44. PubMed ID: 26613419
    [Abstract] [Full Text] [Related]

  • 4. Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
    Sandberg L.
    J Comput Aided Mol Des; 2014 Mar 12; 28(3):211-9. PubMed ID: 24550133
    [Abstract] [Full Text] [Related]

  • 5. Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.
    Reinisch J, Klamt A.
    J Comput Aided Mol Des; 2014 Mar 12; 28(3):169-73. PubMed ID: 24420026
    [Abstract] [Full Text] [Related]

  • 6. Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.
    Park H.
    J Comput Aided Mol Des; 2014 Mar 12; 28(3):175-86. PubMed ID: 24554191
    [Abstract] [Full Text] [Related]

  • 7. Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge.
    Li L, Dill KA, Fennell CJ.
    J Comput Aided Mol Des; 2014 Mar 12; 28(3):259-64. PubMed ID: 24474161
    [Abstract] [Full Text] [Related]

  • 8. Blind prediction of solvation free energies from the SAMPL4 challenge.
    Mobley DL, Wymer KL, Lim NM, Guthrie JP.
    J Comput Aided Mol Des; 2014 Mar 12; 28(3):135-50. PubMed ID: 24615156
    [Abstract] [Full Text] [Related]

  • 9. 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
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
    Ellingson BA, Geballe MT, Wlodek S, Bayly CI, Skillman AG, Nicholls A.
    J Comput Aided Mol Des; 2014 Mar 01; 28(3):289-98. PubMed ID: 24633516
    [Abstract] [Full Text] [Related]

  • 12. Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
    Genheden S, Cabedo Martinez AI, Criddle MP, Essex JW.
    J Comput Aided Mol Des; 2014 Mar 01; 28(3):187-200. PubMed ID: 24488307
    [Abstract] [Full Text] [Related]

  • 13. Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge.
    Purisima EO, Corbeil CR, Sulea T.
    J Comput Aided Mol Des; 2010 Apr 01; 24(4):373-83. PubMed ID: 20414699
    [Abstract] [Full Text] [Related]

  • 14. Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies.
    Soteras I, Forti F, Orozco M, Luque FJ.
    J Phys Chem B; 2009 Jul 09; 113(27):9330-4. PubMed ID: 19534454
    [Abstract] [Full Text] [Related]

  • 15. Protein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation.
    Izadi S, Aguilar B, Onufriev AV.
    J Chem Theory Comput; 2015 Sep 08; 11(9):4450-9. PubMed ID: 26575935
    [Abstract] [Full Text] [Related]

  • 16. Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
    Manzoni F, Söderhjelm P.
    J Comput Aided Mol Des; 2014 Mar 08; 28(3):235-44. PubMed ID: 24577872
    [Abstract] [Full Text] [Related]

  • 17. Comparative Assessment of Computational Methods for Free Energy Calculations of Ionic Hydration.
    Zhang H, Jiang Y, Yan H, Cui Z, Yin C.
    J Chem Inf Model; 2017 Nov 27; 57(11):2763-2775. PubMed ID: 29039666
    [Abstract] [Full Text] [Related]

  • 18. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.
    Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG.
    J Comput Aided Mol Des; 2010 Apr 27; 24(4):317-33. PubMed ID: 20358259
    [Abstract] [Full Text] [Related]

  • 19. Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.
    Soteras I, Orozco M, Luque FJ.
    J Comput Aided Mol Des; 2010 Apr 27; 24(4):281-91. PubMed ID: 20300801
    [Abstract] [Full Text] [Related]

  • 20. Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.
    Huggins DJ, Payne MC.
    J Phys Chem B; 2013 Jul 11; 117(27):8232-44. PubMed ID: 23763625
    [Abstract] [Full Text] [Related]

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