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Journal Abstract Search

234 related items for PubMed ID: 21678965

  • 21. Configurational entropy and cooperativity between ligand binding and dimerization in glycopeptide antibiotics.
    Jusuf S, Loll PJ, Axelsen PH.
    J Am Chem Soc; 2003 Apr 02; 125(13):3988-94. PubMed ID: 12656635
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  • 22. Develop and test a solvent accessible surface area-based model in conformational entropy calculations.
    Wang J, Hou T.
    J Chem Inf Model; 2012 May 25; 52(5):1199-212. PubMed ID: 22497310
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  • 23. Creating conformational entropy by increasing interdomain mobility in ligand binding regulation: a revisit to N-terminal tandem PDZ domains of PSD-95.
    Wang W, Weng J, Zhang X, Liu M, Zhang M.
    J Am Chem Soc; 2009 Jan 21; 131(2):787-96. PubMed ID: 19072119
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  • 24. Energetic and entropic factors determining binding affinity in protein-ligand complexes.
    Klebe G, Böhm HJ.
    J Recept Signal Transduct Res; 1997 Jan 21; 17(1-3):459-73. PubMed ID: 9029508
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  • 25. Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space.
    Naïm M, Bhat S, Rankin KN, Dennis S, Chowdhury SF, Siddiqi I, Drabik P, Sulea T, Bayly CI, Jakalian A, Purisima EO.
    J Chem Inf Model; 2007 Jan 21; 47(1):122-33. PubMed ID: 17238257
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  • 26. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
    Sham YY, Chu ZT, Tao H, Warshel A.
    Proteins; 2000 Jun 01; 39(4):393-407. PubMed ID: 10813821
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  • 27. Thermodynamic and structural effects of conformational constraints in protein-ligand interactions. Entropic paradoxy associated with ligand preorganization.
    DeLorbe JE, Clements JH, Teresk MG, Benfield AP, Plake HR, Millspaugh LE, Martin SF.
    J Am Chem Soc; 2009 Nov 25; 131(46):16758-70. PubMed ID: 19886660
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  • 28. Estimation of absolute solvent and solvation shell entropies via permutation reduction.
    Reinhard F, Grubmüller H.
    J Chem Phys; 2007 Jan 07; 126(1):014102. PubMed ID: 17212485
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  • 29. A statistical rescoring scheme for protein-ligand docking: Consideration of entropic effect.
    Lee J, Seok C.
    Proteins; 2008 Feb 15; 70(3):1074-83. PubMed ID: 18076034
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  • 30. An all atom energy based computational protocol for predicting binding affinities of protein-ligand complexes.
    Jain T, Jayaram B.
    FEBS Lett; 2005 Dec 05; 579(29):6659-66. PubMed ID: 16307743
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  • 31. Information theory-based scoring function for the structure-based prediction of protein-ligand binding affinity.
    Kulharia M, Goody RS, Jackson RM.
    J Chem Inf Model; 2008 Oct 05; 48(10):1990-8. PubMed ID: 18767831
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  • 32. Cancer-related mutations in BRCA1-BRCT cause long-range structural changes in protein-protein binding sites: a molecular dynamics study.
    Gough CA, Gojobori T, Imanishi T.
    Proteins; 2007 Jan 01; 66(1):69-86. PubMed ID: 17063491
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  • 33. Critical evaluation of methods to incorporate entropy loss upon binding in high-throughput docking.
    Salaniwal S, Manas ES, Alvarez JC, Unwalla RJ.
    Proteins; 2007 Feb 01; 66(2):422-35. PubMed ID: 17068803
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  • 34. Absolute and relative entropies from computer simulation with applications to ligand binding.
    Carlsson J, Aqvist J.
    J Phys Chem B; 2005 Apr 07; 109(13):6448-56. PubMed ID: 16851719
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  • 35. The role of backbone motions in ligand binding to the c-Src SH3 domain.
    Wang C, Pawley NH, Nicholson LK.
    J Mol Biol; 2001 Nov 02; 313(4):873-87. PubMed ID: 11697910
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  • 36. Estimation of changes in side chain configurational entropy in binding and folding: general methods and application to helix formation.
    Lee KH, Xie D, Freire E, Amzel LM.
    Proteins; 1994 Sep 02; 20(1):68-84. PubMed ID: 7824524
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  • 37. Structural parameterization of the binding enthalpy of small ligands.
    Luque I, Freire E.
    Proteins; 2002 Nov 01; 49(2):181-90. PubMed ID: 12210999
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  • 38. Dissecting Protein Configurational Entropy into Conformational and Vibrational Contributions.
    Chong SH, Ham S.
    J Phys Chem B; 2015 Oct 01; 119(39):12623-31. PubMed ID: 26348368
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  • 39. Residual ligand entropy in the binding of p-substituted benzenesulfonamide ligands to bovine carbonic anhydrase II.
    Stöckmann H, Bronowska A, Syme NR, Thompson GS, Kalverda AP, Warriner SL, Homans SW.
    J Am Chem Soc; 2008 Sep 17; 130(37):12420-6. PubMed ID: 18717559
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  • 40. Postprocessing of docked protein-ligand complexes using implicit solvation models.
    Lindström A, Edvinsson L, Johansson A, Andersson CD, Andersson IE, Raubacher F, Linusson A.
    J Chem Inf Model; 2011 Feb 28; 51(2):267-82. PubMed ID: 21309544
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