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Journal Abstract Search

652 related items for PubMed ID: 21554075

  • 21. Comparative binding energy analysis for binding affinity and target selectivity prediction.
    Henrich S, Feierberg I, Wang T, Blomberg N, Wade RC.
    Proteins; 2010 Jan; 78(1):135-53. PubMed ID: 19768680
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  • 22. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
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  • 23. Virtual high-throughput screening of molecular databases.
    Seifert MH, Kraus J, Kramer B.
    Curr Opin Drug Discov Devel; 2007 May 01; 10(3):298-307. PubMed ID: 17554856
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  • 24. Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.
    Fu Z, Li X, Merz KM.
    J Comput Chem; 2011 Sep 01; 32(12):2587-97. PubMed ID: 21598285
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  • 26. A simple QM/MM approach for capturing polarization effects in protein-ligand binding free energy calculations.
    Beierlein FR, Michel J, Essex JW.
    J Phys Chem B; 2011 May 05; 115(17):4911-26. PubMed ID: 21476567
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  • 27. The application of quantum mechanics in structure-based drug design.
    Mucs D, Bryce RA.
    Expert Opin Drug Discov; 2013 Mar 05; 8(3):263-76. PubMed ID: 23289945
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  • 28. Free energy calculations of protein-ligand interactions.
    de Ruiter A, Oostenbrink C.
    Curr Opin Chem Biol; 2011 Aug 05; 15(4):547-52. PubMed ID: 21684797
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  • 29. 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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  • 33. FURSMASA: a new approach to rapid scoring functions that uses a MD-averaged potential energy grid and a solvent-accessible surface area term with parameters GA fit to experimental data.
    Pearlman DA, Rao BG, Charifson P.
    Proteins; 2008 May 15; 71(3):1519-38. PubMed ID: 18300249
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  • 36. Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation.
    Kolár M, Fanfrlík J, Hobza P.
    J Phys Chem B; 2011 Apr 28; 115(16):4718-24. PubMed ID: 21466174
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  • 37. Computational protocol for predicting the binding affinities of zinc containing metalloprotein-ligand complexes.
    Jain T, Jayaram B.
    Proteins; 2007 Jun 01; 67(4):1167-78. PubMed ID: 17380508
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