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Journal Abstract Search

166 related items for PubMed ID: 22222456

  • 21. 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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  • 22. Structure, dynamics, and interactions of jacalin. Insights from molecular dynamics simulations examined in conjunction with results of X-ray studies.
    Sharma A, Sekar K, Vijayan M.
    Proteins; 2009 Dec 26; 77(4):760-77. PubMed ID: 19544573
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  • 23. Crystal structures of the recombinant kringle 1 domain of human plasminogen in complexes with the ligands epsilon-aminocaproic acid and trans-4-(aminomethyl)cyclohexane-1-carboxylic Acid.
    Mathews II, Vanderhoff-Hanaver P, Castellino FJ, Tulinsky A.
    Biochemistry; 1996 Feb 27; 35(8):2567-76. PubMed ID: 8611560
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  • 26. AcquaAlta: a directional approach to the solvation of ligand-protein complexes.
    Rossato G, Ernst B, Vedani A, Smiesko M.
    J Chem Inf Model; 2011 Aug 22; 51(8):1867-81. PubMed ID: 21714532
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  • 27. Reconstructing the protein-water interface.
    Makarov VA, Andrews BK, Pettitt BM.
    Biopolymers; 1998 Jun 22; 45(7):469-78. PubMed ID: 9577228
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  • 28. Ligand-protein cross-docking with water molecules.
    Thilagavathi R, Mancera RL.
    J Chem Inf Model; 2010 Mar 22; 50(3):415-21. PubMed ID: 20158272
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  • 29. The thermodynamic influence of trapped water molecules on a protein-ligand interaction.
    Stegmann CM, Seeliger D, Sheldrick GM, de Groot BL, Wahl MC.
    Angew Chem Int Ed Engl; 2009 Mar 22; 48(28):5207-10. PubMed ID: 19499554
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  • 31. QM methods in structure based design: utility in probing protein-ligand interactions.
    Gleeson MP, Hannongbua S, Gleeson D.
    J Mol Graph Model; 2010 Dec 22; 29(4):507-17. PubMed ID: 21075029
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  • 33. Water structure and interactions with protein surfaces.
    Raschke TM.
    Curr Opin Struct Biol; 2006 Apr 22; 16(2):152-9. PubMed ID: 16546375
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  • 36. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes.
    Fornabaio M, Spyrakis F, Mozzarelli A, Cozzini P, Abraham DJ, Kellogg GE.
    J Med Chem; 2004 Aug 26; 47(18):4507-16. PubMed ID: 15317462
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  • 39. Are AM1 ligand-protein binding enthalpies good enough for use in the rational design of new drugs?
    Villar R, Gil MJ, García JI, Martínez-Merino V.
    J Comput Chem; 2005 Oct 26; 26(13):1347-58. PubMed ID: 16021597
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  • 40. Modeling of the water network at protein-RNA interfaces.
    Li Y, Sutch BT, Bui HH, Gallaher TK, Haworth IS.
    J Chem Inf Model; 2011 Jun 27; 51(6):1347-52. PubMed ID: 21612274
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