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Journal Abstract Search

309 related items for PubMed ID: 26575935

  • 21. 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]

  • 22. 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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  • 23. 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 14; 28(3):245-57. PubMed ID: 24504703
    [Abstract] [Full Text] [Related]

  • 24. Surveying implicit solvent models for estimating small molecule absolute hydration free energies.
    Knight JL, Brooks CL.
    J Comput Chem; 2011 Oct 14; 32(13):2909-23. PubMed ID: 21735452
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  • 25. 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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  • 26. Examining the assumptions underlying continuum-solvent models.
    Harris RC, Pettitt BM.
    J Chem Theory Comput; 2015 Oct 13; 11(10):4593-600. PubMed ID: 26574250
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  • 27. Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability.
    König G, Bruckner S, Boresch S.
    Biophys J; 2013 Jan 22; 104(2):453-62. PubMed ID: 23442867
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  • 28. Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method.
    Lee MS, Olson MA.
    J Phys Chem B; 2005 Mar 24; 109(11):5223-36. PubMed ID: 16863188
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  • 29. Tuning Potential Functions to Host-Guest Binding Data.
    Setiadi J, Boothroyd S, Slochower DR, Dotson DL, Thompson MW, Wagner JR, Wang LP, Gilson MK.
    J Chem Theory Comput; 2024 Jan 09; 20(1):239-252. PubMed ID: 38147689
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  • 30. Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential.
    Jiao D, Zhang J, Duke RE, Li G, Schnieders MJ, Ren P.
    J Comput Chem; 2009 Aug 09; 30(11):1701-11. PubMed ID: 19399779
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  • 31. 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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  • 32. 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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  • 33. Electrostatics of ligand binding: parametrization of the generalized Born model and comparison with the Poisson-Boltzmann approach.
    Liu HY, Zou X.
    J Phys Chem B; 2006 May 11; 110(18):9304-13. PubMed ID: 16671749
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  • 34. Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
    Gohlke H, Case DA.
    J Comput Chem; 2004 Jan 30; 25(2):238-50. PubMed ID: 14648622
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  • 35. Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).
    Caldararu O, Olsson MA, Riplinger C, Neese F, Ryde U.
    J Comput Aided Mol Des; 2017 Jan 30; 31(1):87-106. PubMed ID: 27600554
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  • 36. Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model.
    Rahimi AM, Jamali S, Bardhan JP, Lustig SR.
    J Chem Theory Comput; 2022 Sep 13; 18(9):5539-5558. PubMed ID: 36001344
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  • 37. 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 13; 28(3):299-304. PubMed ID: 24622881
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  • 38. 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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  • 39. Generalized Born implicit solvent models for small molecule hydration free energies.
    Brieg M, Setzler J, Albert S, Wenzel W.
    Phys Chem Chem Phys; 2017 Jan 04; 19(2):1677-1685. PubMed ID: 27995260
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  • 40. Comparing the influence of explicit and implicit solvation models on site-specific thermodynamic stability of proteins.
    Cho MK, Chong SH, Ham S, Shin S.
    J Comput Chem; 2023 Sep 30; 44(25):1976-1985. PubMed ID: 37352129
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