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Journal Abstract Search

231 related items for PubMed ID: 17186526

  • 1. Locating missing water molecules in protein cavities by the three-dimensional reference interaction site model theory of molecular solvation.
    Imai T, Hiraoka R, Kovalenko A, Hirata F.
    Proteins; 2007 Mar 01; 66(4):804-13. PubMed ID: 17186526
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  • 2. A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules.
    Yokogawa D, Sato H, Imai T, Sakaki S.
    J Chem Phys; 2009 Feb 14; 130(6):064111. PubMed ID: 19222271
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  • 4. Comparison of DNA hydration patterns obtained using two distinct computational methods, molecular dynamics simulation and three-dimensional reference interaction site model theory.
    Yonetani Y, Maruyama Y, Hirata F, Kono H.
    J Chem Phys; 2008 May 14; 128(18):185102. PubMed ID: 18532849
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  • 5. Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design.
    Imai T, Oda K, Kovalenko A, Hirata F, Kidera A.
    J Am Chem Soc; 2009 Sep 02; 131(34):12430-40. PubMed ID: 19655800
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  • 6. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.
    Li Q, Gusarov S, Evoy S, Kovalenko A.
    J Phys Chem B; 2009 Jul 23; 113(29):9958-67. PubMed ID: 19545155
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  • 12. Analysis of ligand-bound water molecules in high-resolution crystal structures of protein-ligand complexes.
    Lu Y, Wang R, Yang CY, Wang S.
    J Chem Inf Model; 2007 Jul 23; 47(2):668-75. PubMed ID: 17266298
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  • 14. Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM.
    Du QS, Liu PJ, Huang RB.
    J Mol Graph Model; 2008 Feb 23; 26(6):1014-9. PubMed ID: 17913525
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  • 15. Acidic groups docked to well defined wetted pockets at the core of the binding interface: a tale of scoring and missing protein interactions in CAPRI.
    Bueno M, Camacho CJ.
    Proteins; 2007 Dec 01; 69(4):786-92. PubMed ID: 17803211
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  • 16. Simulation studies of the protein-water interface. II. Properties at the mesoscopic resolution.
    Rudas T, Schröder C, Boresch S, Steinhauser O.
    J Chem Phys; 2006 Jun 21; 124(23):234908. PubMed ID: 16821954
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  • 17. Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution.
    Miyata T, Hirata F.
    J Comput Chem; 2008 Apr 30; 29(6):871-82. PubMed ID: 17963231
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