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310 related items for PubMed ID: 16164353

  • 1. Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics.
    Yang ZZ, Li X.
    J Chem Phys; 2005 Sep 01; 123(9):94507. PubMed ID: 16164353
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  • 2. Ion solvation in water from molecular dynamics simulation with the ABEEM/MM force field.
    Yang ZZ, Li X.
    J Phys Chem A; 2005 Apr 28; 109(16):3517-20. PubMed ID: 16839014
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  • 6. Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters.
    Yang ZZ, Wu Y, Zhao DX.
    J Chem Phys; 2004 Feb 08; 120(6):2541-57. PubMed ID: 15268398
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  • 7. Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and prediction of mean ion activity coefficients.
    Gavryushov S, Linse P.
    J Phys Chem B; 2006 Jun 08; 110(22):10878-87. PubMed ID: 16771340
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  • 8. The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes.
    Trujillo C, Lamsabhi AM, Mó O, Yáñez M.
    Phys Chem Chem Phys; 2008 Jun 14; 10(22):3229-35. PubMed ID: 18500399
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  • 9. Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and polarization model of hydrated ions.
    Gavryushov S.
    J Phys Chem B; 2006 Jun 08; 110(22):10888-95. PubMed ID: 16771341
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  • 10. 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
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  • 12. Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
    Allen RN, Shukla MK, Burda JV, Leszczynski J.
    J Phys Chem A; 2006 May 11; 110(18):6139-44. PubMed ID: 16671685
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  • 13. 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
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  • 14. 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
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  • 19. 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
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