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415 related items for PubMed ID: 17913525

  • 1. 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; 26(6):1014-9. PubMed ID: 17913525
    [Abstract] [Full Text] [Related]

  • 2. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.
    Minezawa N, Kato S.
    J Chem Phys; 2007 Feb 07; 126(5):054511. PubMed ID: 17302489
    [Abstract] [Full Text] [Related]

  • 3. Improving the performance of the coupled reference interaction site model-hyper-netted chain (RISM-HNC)/simulation method for free energy of solvation.
    Freedman H, Le L, Tuszynski JA, Truong TN.
    J Phys Chem B; 2008 Feb 28; 112(8):2340-8. PubMed ID: 18251537
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  • 4. 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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  • 5. An application of coupled reference interaction site model/molecular dynamics to the conformational analysis of the alanine dipeptide.
    Freedman H, Truong TN.
    J Chem Phys; 2004 Dec 22; 121(24):12447-56. PubMed ID: 15606265
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  • 6. 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
    [Abstract] [Full Text] [Related]

  • 7. Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.
    Gusarov S, Ziegler T, Kovalenko A.
    J Phys Chem A; 2006 May 11; 110(18):6083-90. PubMed ID: 16671679
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  • 8. Coupled reference interaction site model/simulation approach for thermochemistry of solvation: theory and prospects.
    Freedman H, Truong TN.
    J Chem Phys; 2004 Aug 01; 121(5):2187-98. PubMed ID: 15260773
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  • 11. Local solvent density augmentation around a solute in supercritical solvent bath: 1. A mechanism explanation and a new phenomenon.
    Zhou S.
    J Phys Chem B; 2005 Apr 21; 109(15):7522-8. PubMed ID: 16851863
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  • 14. DFT-based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents.
    Chang CM.
    J Phys Chem A; 2008 Mar 20; 112(11):2482-8. PubMed ID: 18284222
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  • 16. Comparative study on solvation free energy expressions in reference interaction site model integral equation theory.
    Sato K, Chuman H, Ten-no S.
    J Phys Chem B; 2005 Sep 15; 109(36):17290-5. PubMed ID: 16853207
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  • 17. An integral equation theory for inhomogeneous molecular fluids: the reference interaction site model approach.
    Ishizuka R, Chong SH, Hirata F.
    J Chem Phys; 2008 Jan 21; 128(3):034504. PubMed ID: 18205507
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  • 18. Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density.
    Kaminski JW, Gusarov S, Wesolowski TA, Kovalenko A.
    J Phys Chem A; 2010 May 27; 114(20):6082-96. PubMed ID: 20420454
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