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Journal Abstract Search

768 related items for PubMed ID: 23662606

  • 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
    [Abstract] [Full Text] [Related]

  • 22. Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins.
    Poornima CS, Dean PM.
    J Comput Aided Mol Des; 1995 Dec 26; 9(6):521-31. PubMed ID: 8789194
    [Abstract] [Full Text] [Related]

  • 23. 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
    [Abstract] [Full Text] [Related]

  • 24. Structural artifacts in protein-ligand X-ray structures: implications for the development of docking scoring functions.
    Søndergaard CR, Garrett AE, Carstensen T, Pollastri G, Nielsen JE.
    J Med Chem; 2009 Sep 24; 52(18):5673-84. PubMed ID: 19711919
    [Abstract] [Full Text] [Related]

  • 25. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.
    Liu J, He X, Zhang JZ.
    J Chem Inf Model; 2013 Jun 24; 53(6):1306-14. PubMed ID: 23651068
    [Abstract] [Full Text] [Related]

  • 26. LigEvolutioner, a new strategy for modification and optimization of lead compounds in receptor/ligand complexes.
    Zhou P, Tian F, Shang Z.
    Chem Biol Drug Des; 2008 Dec 24; 72(6):525-32. PubMed ID: 19090919
    [Abstract] [Full Text] [Related]

  • 27. 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
    [Abstract] [Full Text] [Related]

  • 28. Ligand-protein docking with water molecules.
    Roberts BC, Mancera RL.
    J Chem Inf Model; 2008 Feb 24; 48(2):397-408. PubMed ID: 18211049
    [Abstract] [Full Text] [Related]

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  • 30. Structural and dynamic roles of permanent water molecules in ligand molecular recognition by chicken liver bile acid binding protein.
    Ricchiuto P, Rocco AG, Gianazza E, Corrada D, Beringhelli T, Eberini I.
    J Mol Recognit; 2008 Feb 24; 21(5):348-54. PubMed ID: 18654997
    [Abstract] [Full Text] [Related]

  • 31. 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
    [Abstract] [Full Text] [Related]

  • 32. Water networks contribute to enthalpy/entropy compensation in protein-ligand binding.
    Breiten B, Lockett MR, Sherman W, Fujita S, Al-Sayah M, Lange H, Bowers CM, Heroux A, Krilov G, Whitesides GM.
    J Am Chem Soc; 2013 Oct 16; 135(41):15579-84. PubMed ID: 24044696
    [Abstract] [Full Text] [Related]

  • 33. Incorporating replacement free energy of binding-site waters in molecular docking.
    Sun H, Zhao L, Peng S, Huang N.
    Proteins; 2014 Sep 16; 82(9):1765-76. PubMed ID: 24549784
    [Abstract] [Full Text] [Related]

  • 34. Do structurally similar ligands bind in a similar fashion?
    Boström J, Hogner A, Schmitt S.
    J Med Chem; 2006 Nov 16; 49(23):6716-25. PubMed ID: 17154502
    [Abstract] [Full Text] [Related]

  • 35. SuperStar: improved knowledge-based interaction fields for protein binding sites.
    Verdonk ML, Cole JC, Watson P, Gillet V, Willett P.
    J Mol Biol; 2001 Mar 30; 307(3):841-59. PubMed ID: 11273705
    [Abstract] [Full Text] [Related]

  • 36. Physics-based methods for studying protein-ligand interactions.
    Huang N, Jacobson MP.
    Curr Opin Drug Discov Devel; 2007 May 30; 10(3):325-31. PubMed ID: 17554859
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  • 38. Structure-based druggability assessment--identifying suitable targets for small molecule therapeutics.
    Fauman EB, Rai BK, Huang ES.
    Curr Opin Chem Biol; 2011 Aug 30; 15(4):463-8. PubMed ID: 21704549
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  • 40. Calculation of Thermodynamic Properties of Bound Water Molecules.
    Yang Y, Abdallah AHA, Lill MA.
    Methods Mol Biol; 2018 Aug 30; 1762():389-402. PubMed ID: 29594782
    [Abstract] [Full Text] [Related]

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