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Journal Abstract Search

321 related items for PubMed ID: 21598285

  • 21. Torsion angle preference and energetics of small-molecule ligands bound to proteins.
    Hao MH, Haq O, Muegge I.
    J Chem Inf Model; 2007; 47(6):2242-52. PubMed ID: 17880058
    [Abstract] [Full Text] [Related]

  • 22. FDS: flexible ligand and receptor docking with a continuum solvent model and soft-core energy function.
    Taylor RD, Jewsbury PJ, Essex JW.
    J Comput Chem; 2003 Oct; 24(13):1637-56. PubMed ID: 12926007
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  • 24. Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects.
    Söderhjelm P, Aquilante F, Ryde U.
    J Phys Chem B; 2009 Aug 13; 113(32):11085-94. PubMed ID: 19618955
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  • 25. Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics/Quantum Mechanics Study.
    Avgy-David HH, Senderowitz H.
    J Chem Inf Model; 2015 Oct 26; 55(10):2154-67. PubMed ID: 26406154
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  • 27. Molecular modeling of hydration in drug design.
    Mancera RL.
    Curr Opin Drug Discov Devel; 2007 May 26; 10(3):275-80. PubMed ID: 17554853
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  • 28. Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
    Sponer JE, Réblova K, Mokdad A, Sychrovský V, Leszczynski J, Sponer J.
    J Phys Chem B; 2007 Aug 02; 111(30):9153-64. PubMed ID: 17602515
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  • 29. Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water.
    Wang ZX, Duan Y.
    J Comput Chem; 2004 Nov 15; 25(14):1699-716. PubMed ID: 15362127
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  • 32. Role of structural water molecule in HIV protease-inhibitor complexes: a QM/MM study.
    Suresh CH, Vargheese AM, Vijayalakshmi KP, Mohan N, Koga N.
    J Comput Chem; 2008 Aug 15; 29(11):1840-9. PubMed ID: 18351589
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  • 33. QM/MM refinement and analysis of protein bound retinoic acid.
    Li X, Fu Z, Merz KM.
    J Comput Chem; 2012 Jan 30; 33(3):301-10. PubMed ID: 22108894
    [Abstract] [Full Text] [Related]

  • 34. Necessary conditions for avoiding incorrect polypeptide folds in conformational search by energy minimization.
    Vajda S, Jafri MS, Sezerman OU, DeLisi C.
    Biopolymers; 1993 Jan 30; 33(1):173-92. PubMed ID: 8427934
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  • 35. Toward accurate relative energy predictions of the bioactive conformation of drugs.
    Butler KT, Luque FJ, Barril X.
    J Comput Chem; 2009 Mar 30; 30(4):601-10. PubMed ID: 18711721
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  • 37. 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
    [Abstract] [Full Text] [Related]

  • 38. QM/MM-PBSA method to estimate free energies for reactions in proteins.
    Kaukonen M, Söderhjelm P, Heimdal J, Ryde U.
    J Phys Chem B; 2008 Oct 02; 112(39):12537-48. PubMed ID: 18781715
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