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Journal Abstract Search

167 related items for PubMed ID: 24684745

  • 41. Prediction of the binding energy for small molecules, peptides and proteins.
    Schapira M, Totrov M, Abagyan R.
    J Mol Recognit; 1999; 12(3):177-90. PubMed ID: 10398408
    [Abstract] [Full Text] [Related]

  • 42. Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP.
    Bayden AS, Moustakas DT, Joseph-McCarthy D, Lamb ML.
    J Chem Inf Model; 2015 Aug 24; 55(8):1552-65. PubMed ID: 26176600
    [Abstract] [Full Text] [Related]

  • 43. A Monte Carlo sampling method of amino acid sequences adaptable to given main-chain atoms in the proteins.
    Ogata K, Soejima K, Higo J.
    J Biochem; 2006 Oct 24; 140(4):543-52. PubMed ID: 16945938
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  • 46. Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.
    Heinzelmann G, Henriksen NM, Gilson MK.
    J Chem Theory Comput; 2017 Jul 11; 13(7):3260-3275. PubMed ID: 28564537
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  • 49. 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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  • 50. Molecular dynamics and free energy analysis of neuraminidase-ligand interactions.
    Bonnet P, Bryce RA.
    Protein Sci; 2004 Apr 22; 13(4):946-57. PubMed ID: 15044728
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  • 52. 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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  • 54. Computational approach to de novo discovery of fragment binding for novel protein states.
    Konteatis ZD, Klon AE, Zou J, Meshkat S.
    Methods Enzymol; 2011 Aug 26; 493():357-80. PubMed ID: 21371598
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  • 55. Ligand-protein docking with water molecules.
    Roberts BC, Mancera RL.
    J Chem Inf Model; 2008 Feb 26; 48(2):397-408. PubMed ID: 18211049
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  • 57. Grand canonical Monte Carlo simulations of water in protein environments.
    Woo HJ, Dinner AR, Roux B.
    J Chem Phys; 2004 Oct 01; 121(13):6392-400. PubMed ID: 15446937
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  • 58. Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques.
    Ge Y, Wych DC, Samways ML, Wall ME, Essex JW, Mobley DL.
    J Chem Theory Comput; 2022 Mar 08; 18(3):1359-1381. PubMed ID: 35148093
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