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Journal Abstract Search

219 related items for PubMed ID: 36820489

  • 1. 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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  • 2. Calculation of Thermodynamic Properties of Bound Water Molecules.
    Yang Y, Abdallah AHA, Lill MA.
    Methods Mol Biol; 2018 Mar 28; 1762():389-402. PubMed ID: 29594782
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  • 5. WATsite2.0 with PyMOL Plugin: Hydration Site Prediction and Visualization.
    Yang Y, Hu B, Lill MA.
    Methods Mol Biol; 2017 Mar 28; 1611():123-134. PubMed ID: 28451976
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  • 9. 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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  • 11. Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration.
    Genheden S, Mikulskis P, Hu L, Kongsted J, Söderhjelm P, Ryde U.
    J Am Chem Soc; 2011 Aug 24; 133(33):13081-92. PubMed ID: 21728337
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  • 12. Entropy Hotspots for the Binding of Intrinsically Disordered Ligands to a Receptor Domain.
    Shi J, Shen Q, Cho JH, Hwang W.
    Biophys J; 2020 May 19; 118(10):2502-2512. PubMed ID: 32311315
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  • 14. Entropy connects water structure and dynamics in protein hydration layer.
    Dahanayake JN, Mitchell-Koch KR.
    Phys Chem Chem Phys; 2018 May 30; 20(21):14765-14777. PubMed ID: 29780979
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  • 15. Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics.
    Jiang W.
    J Chem Theory Comput; 2024 Apr 23; 20(8):3085-3095. PubMed ID: 38568961
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  • 17. 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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  • 18. WaterKit: Thermodynamic Profiling of Protein Hydration Sites.
    Eberhardt J, Forli S.
    J Chem Theory Comput; 2023 May 09; 19(9):2535-2556. PubMed ID: 37094087
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  • 19. The effect of water displacement on binding thermodynamics: concanavalin A.
    Li Z, Lazaridis T.
    J Phys Chem B; 2005 Jan 13; 109(1):662-70. PubMed ID: 16851059
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