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Journal Abstract Search

539 related items for PubMed ID: 20030307

  • 21. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L, Liu H.
    J Comput Chem; 2002 Nov 30; 23(15):1404-15. PubMed ID: 12370943
    [Abstract] [Full Text] [Related]

  • 22. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
    Jiang N, Ma J.
    J Phys Chem A; 2008 Oct 09; 112(40):9854-67. PubMed ID: 18788721
    [Abstract] [Full Text] [Related]

  • 23. Ion solvation thermodynamics from simulation with a polarizable force field.
    Grossfield A, Ren P, Ponder JW.
    J Am Chem Soc; 2003 Dec 17; 125(50):15671-82. PubMed ID: 14664617
    [Abstract] [Full Text] [Related]

  • 24. Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamics.
    Wang J, Tan C, Chanco E, Luo R.
    Phys Chem Chem Phys; 2010 Feb 07; 12(5):1194-202. PubMed ID: 20094685
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  • 25. Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.
    de Lima GF, Duarte HA, Pliego JR.
    J Phys Chem B; 2010 Dec 09; 114(48):15941-7. PubMed ID: 21077689
    [Abstract] [Full Text] [Related]

  • 26. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
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  • 28. Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.
    Guvench O, Weiser J, Shenkin P, Kolossváry I, Still WC.
    J Comput Chem; 2002 Jan 30; 23(2):214-21. PubMed ID: 11924735
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  • 31. 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]

  • 32. A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: structural, electronic, and dynamical properties.
    Pratihar S, Chandra A.
    J Chem Phys; 2011 Jan 14; 134(2):024519. PubMed ID: 21241132
    [Abstract] [Full Text] [Related]

  • 33. Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: a theoretical study.
    Nguyen TN, Hughes SR, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):621-35. PubMed ID: 18183958
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  • 34. Speciation of the curium(III) ion in aqueous solution: a combined study by quantum chemistry and molecular dynamics simulation.
    Yang T, Bursten BE.
    Inorg Chem; 2006 Jul 10; 45(14):5291-301. PubMed ID: 16813391
    [Abstract] [Full Text] [Related]

  • 35. Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study.
    Pedone A, Barone V.
    Phys Chem Chem Phys; 2010 Mar 20; 12(11):2722-9. PubMed ID: 20200750
    [Abstract] [Full Text] [Related]

  • 36. Explicitly solvated ligand contribution to continuum solvation models for binding free energies: selectivity of theophylline binding to an RNA aptamer.
    Freedman H, Huynh LP, Le L, Cheatham TE, Tuszynski JA, Truong TN.
    J Phys Chem B; 2010 Feb 18; 114(6):2227-37. PubMed ID: 20099932
    [Abstract] [Full Text] [Related]

  • 37. Cope elimination: elucidation of solvent effects from QM/MM simulations.
    Acevedo O, Jorgensen WL.
    J Am Chem Soc; 2006 May 10; 128(18):6141-6. PubMed ID: 16669683
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  • 38. A study on orientation and absorption spectrum of interfacial molecules by using continuum model.
    Ma JY, Wang JB, Li XY, Huang Y, Zhu Q, Fu KX.
    J Comput Chem; 2008 Jan 30; 29(2):198-210. PubMed ID: 17557282
    [Abstract] [Full Text] [Related]

  • 39. Probing the influence of solvent effect on the lithium ion binding affinity of 12-crown-O3N derivatives with unsaturated side arms: a computational study.
    Patidar R, Paul P, Ganguly B.
    J Mol Graph Model; 2013 Nov 30; 46():22-8. PubMed ID: 24095876
    [Abstract] [Full Text] [Related]

  • 40. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 30; 80(5):1326-42. PubMed ID: 22274991
    [Abstract] [Full Text] [Related]

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