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Journal Abstract Search

338 related items for PubMed ID: 23763625

  • 1. 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]

  • 2. Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm.
    Huggins DJ.
    J Chem Theory Comput; 2014 Sep 09; 10(9):3617-25. PubMed ID: 26588506
    [Abstract] [Full Text] [Related]

  • 3. On the accuracy of one- and two-particle solvation entropies.
    Irwin BWJ, Huggins DJ.
    J Chem Phys; 2017 May 21; 146(19):194111. PubMed ID: 28527450
    [Abstract] [Full Text] [Related]

  • 4. Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.
    Haider K, Huggins DJ.
    J Chem Inf Model; 2013 Oct 28; 53(10):2571-86. PubMed ID: 24070451
    [Abstract] [Full Text] [Related]

  • 5. Large-Scale Study of Hydration Environments through Hydration Sites.
    Irwin BWJ, Vukovic S, Payne MC, Huggins DJ.
    J Phys Chem B; 2019 May 16; 123(19):4220-4229. PubMed ID: 31025866
    [Abstract] [Full Text] [Related]

  • 6. Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.
    Nguyen CN, Young TK, Gilson MK.
    J Chem Phys; 2012 Jul 28; 137(4):044101. PubMed ID: 22852591
    [Abstract] [Full Text] [Related]

  • 7. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
    Kelly CP, Cramer CJ, Truhlar DG.
    J Chem Theory Comput; 2005 Nov 28; 1(6):1133-52. PubMed ID: 26631657
    [Abstract] [Full Text] [Related]

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  • 9. Comparison of two simulation methods to compute solvation free energies and partition coefficients.
    Yang L, Ahmed A, Sandler SI.
    J Comput Chem; 2013 Feb 05; 34(4):284-93. PubMed ID: 23109246
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  • 11. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.
    J Phys Chem A; 2008 Oct 16; 112(41):10386-98. PubMed ID: 18816037
    [Abstract] [Full Text] [Related]

  • 12. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
    König G, Pickard FC, Huang J, Thiel W, MacKerell AD, Brooks BR, York DM.
    Molecules; 2018 Oct 19; 23(10):. PubMed ID: 30347691
    [Abstract] [Full Text] [Related]

  • 13. Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
    Sandberg L.
    J Comput Aided Mol Des; 2014 Mar 19; 28(3):211-9. PubMed ID: 24550133
    [Abstract] [Full Text] [Related]

  • 14. Quantitative evaluation of hydration thermodynamics with a continuum model.
    Rashin AA, Young L, Topol IA.
    Biophys Chem; 1994 Aug 19; 51(2-3):359-73; discussion 373-4. PubMed ID: 7919043
    [Abstract] [Full Text] [Related]

  • 15. Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations.
    Wahl J, Smieško M.
    ChemMedChem; 2018 Jul 06; 13(13):1325-1335. PubMed ID: 29726604
    [Abstract] [Full Text] [Related]

  • 16. 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
    [Abstract] [Full Text] [Related]

  • 17. Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory.
    Chen L, Cruz A, Roe DR, Simmonett AC, Wickstrom L, Deng N, Kurtzman T.
    J Chem Theory Comput; 2021 May 11; 17(5):2714-2724. PubMed ID: 33830762
    [Abstract] [Full Text] [Related]

  • 18. 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 11; 28(3):245-57. PubMed ID: 24504703
    [Abstract] [Full Text] [Related]

  • 19. Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules.
    Huggins DJ.
    Phys Chem Chem Phys; 2012 Nov 21; 14(43):15106-17. PubMed ID: 23037989
    [Abstract] [Full Text] [Related]

  • 20. Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State.
    Bursik B, Eller J, Gross J.
    J Phys Chem B; 2024 Apr 18; 128(15):3677-3688. PubMed ID: 38579126
    [Abstract] [Full Text] [Related]

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