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Journal Abstract Search

302 related items for PubMed ID: 16405342

  • 1. Empirical force fields for biologically active divalent metal cations in water.
    Babu CS, Lim C.
    J Phys Chem A; 2006 Jan 19; 110(2):691-9. PubMed ID: 16405342
    [Abstract] [Full Text] [Related]

  • 2. Force fields including charge transfer and local polarization effects: Application to proteins containing multi/heavy metal ions.
    Sakharov DV, Lim C.
    J Comput Chem; 2009 Jan 30; 30(2):191-202. PubMed ID: 18566982
    [Abstract] [Full Text] [Related]

  • 3. Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure of glycine and zwitterionic glycine.
    Remko M, Rode BM.
    J Phys Chem A; 2006 Feb 09; 110(5):1960-7. PubMed ID: 16451030
    [Abstract] [Full Text] [Related]

  • 4. Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals.
    Asthagiri D, Pratt LR, Paulaitis ME, Rempe SB.
    J Am Chem Soc; 2004 Feb 04; 126(4):1285-9. PubMed ID: 14746502
    [Abstract] [Full Text] [Related]

  • 5. Rational design of ion force fields based on thermodynamic solvation properties.
    Horinek D, Mamatkulov SI, Netz RR.
    J Chem Phys; 2009 Mar 28; 130(12):124507. PubMed ID: 19334851
    [Abstract] [Full Text] [Related]

  • 6. Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures.
    Li X, Tu Y, Tian H, Agren H.
    J Chem Phys; 2010 Mar 14; 132(10):104505. PubMed ID: 20232969
    [Abstract] [Full Text] [Related]

  • 7. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.
    Warren GL, Patel S.
    J Chem Phys; 2007 Aug 14; 127(6):064509. PubMed ID: 17705614
    [Abstract] [Full Text] [Related]

  • 8. Factors governing the metal coordination number in isolated group IA and IIA metal hydrates.
    Tunell I, Lim C.
    Inorg Chem; 2006 Jun 12; 45(12):4811-9. PubMed ID: 16749846
    [Abstract] [Full Text] [Related]

  • 9. Absolute hydration entropies of alkali metal ions from molecular dynamics simulations.
    Carlsson J, Aqvist J.
    J Phys Chem B; 2009 Jul 30; 113(30):10255-60. PubMed ID: 19580304
    [Abstract] [Full Text] [Related]

  • 10. Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.
    Rao JS, Dinadayalane TC, Leszczynski J, Sastry GN.
    J Phys Chem A; 2008 Dec 18; 112(50):12944-53. PubMed ID: 18834092
    [Abstract] [Full Text] [Related]

  • 11. A combined experimental and theoretical study of divalent metal ion selectivity and function in proteins: application to E. coli ribonuclease H1.
    Babu CS, Dudev T, Casareno R, Cowan JA, Lim C.
    J Am Chem Soc; 2003 Aug 06; 125(31):9318-28. PubMed ID: 12889961
    [Abstract] [Full Text] [Related]

  • 12. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
    Geerke DP, van Gunsteren WF.
    J Phys Chem B; 2007 Jun 14; 111(23):6425-36. PubMed ID: 17508737
    [Abstract] [Full Text] [Related]

  • 13. Force field for monovalent, divalent, and trivalent cations developed under the solvent boundary potential.
    Won Y.
    J Phys Chem A; 2012 Nov 29; 116(47):11763-7. PubMed ID: 23102428
    [Abstract] [Full Text] [Related]

  • 14. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.
    Shirts MR, Pande VS.
    J Chem Phys; 2005 Apr 01; 122(13):134508. PubMed ID: 15847482
    [Abstract] [Full Text] [Related]

  • 15. Development of new Cd2+ and Pb2+ Lennard-Jones parameters for liquid simulations.
    de Araujo AS, Sonoda MT, Piro OE, Castellano EE.
    J Phys Chem B; 2007 Mar 08; 111(9):2219-24. PubMed ID: 17291025
    [Abstract] [Full Text] [Related]

  • 16. Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.
    Reif MM, Hünenberger PH.
    J Chem Phys; 2011 Apr 14; 134(14):144104. PubMed ID: 21495739
    [Abstract] [Full Text] [Related]

  • 17. Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field.
    Lamoureux G, Roux B.
    J Phys Chem B; 2006 Feb 23; 110(7):3308-22. PubMed ID: 16494345
    [Abstract] [Full Text] [Related]

  • 18. Quasichemical and structural analysis of polarizable anion hydration.
    Rogers DM, Beck TL.
    J Chem Phys; 2010 Jan 07; 132(1):014505. PubMed ID: 20078170
    [Abstract] [Full Text] [Related]

  • 19. Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics.
    Ikeda T, Boero M, Terakura K.
    J Chem Phys; 2007 Aug 21; 127(7):074503. PubMed ID: 17718616
    [Abstract] [Full Text] [Related]

  • 20. Interaction of different metal ions with carboxylic acid group: a quantitative study.
    Bala T, Prasad BL, Sastry M, Kahaly MU, Waghmare UV.
    J Phys Chem A; 2007 Jul 19; 111(28):6183-90. PubMed ID: 17585841
    [Abstract] [Full Text] [Related]

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