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Journal Abstract Search

314 related items for PubMed ID: 29594782

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  • 2. WATsite2.0 with PyMOL Plugin: Hydration Site Prediction and Visualization.
    Yang Y, Hu B, Lill MA.
    Methods Mol Biol; 2017; 1611():123-134. PubMed ID: 28451976
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  • 5. Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.
    Katkova EV, Onufriev AV, Aguilar B, Sulimov VB.
    J Mol Graph Model; 2017 Mar; 72():70-80. PubMed ID: 28064081
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  • 7. Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
    Güssregen S, Matter H, Hessler G, Lionta E, Heil J, Kast SM.
    J Chem Inf Model; 2017 Jul 24; 57(7):1652-1666. PubMed ID: 28565907
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  • 8. 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
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  • 10. Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy.
    Gauto DF, Di Lella S, Guardia CM, Estrin DA, Martí MA.
    J Phys Chem B; 2009 Jun 25; 113(25):8717-24. PubMed ID: 19485380
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  • 11. 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
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  • 12. AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association.
    Cuzzolin A, Deganutti G, Salmaso V, Sturlese M, Moro S.
    ChemMedChem; 2018 Mar 20; 13(6):522-531. PubMed ID: 29193885
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  • 13. Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies.
    García-Sosa AT.
    J Chem Inf Model; 2013 Jun 24; 53(6):1388-405. PubMed ID: 23662606
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  • 16. Calculating Water Thermodynamics in the Binding Site of Proteins - Applications of WaterMap to Drug Discovery.
    Cappel D, Sherman W, Beuming T.
    Curr Top Med Chem; 2017 Jun 24; 17(23):2586-2598. PubMed ID: 28413953
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  • 18. Heterogeneous and Allosteric Role of Surface Hydration for Protein-Ligand Binding.
    Shi J, Cho JH, Hwang W.
    J Chem Theory Comput; 2023 Mar 28; 19(6):1875-1887. PubMed ID: 36820489
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  • 19. Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks.
    Rudling A, Orro A, Carlsson J.
    J Chem Inf Model; 2018 Feb 26; 58(2):350-361. PubMed ID: 29308882
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  • 20. Classification of water molecules in protein binding sites.
    Barillari C, Taylor J, Viner R, Essex JW.
    J Am Chem Soc; 2007 Mar 07; 129(9):2577-87. PubMed ID: 17288418
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