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2065 related items for PubMed ID: 15224394

  • 1. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S, Mackerell AD, Brooks CL.
    J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
    [Abstract] [Full Text] [Related]

  • 2. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

  • 3. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Oct 22; 123(16):164502. PubMed ID: 16268707
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  • 4. CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.
    Patel S, Brooks CL.
    J Comput Chem; 2004 Jan 15; 25(1):1-15. PubMed ID: 14634989
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  • 5. A nonadditive methanol force field: bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Jan 08; 122(2):024508. PubMed ID: 15638599
    [Abstract] [Full Text] [Related]

  • 6. 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]

  • 7. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
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  • 10. 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
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  • 11. Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation.
    Katagiri D, Fuji H, Neya S, Hoshino T.
    J Comput Chem; 2008 Sep 14; 29(12):1930-44. PubMed ID: 18366016
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  • 12. Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
    Mackerell AD, Feig M, Brooks CL.
    J Comput Chem; 2004 Aug 14; 25(11):1400-15. PubMed ID: 15185334
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  • 13. Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations.
    Zhong Y, Patel S.
    J Phys Chem B; 2009 Jan 22; 113(3):767-78. PubMed ID: 19115819
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  • 14. Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins.
    Wanko M, Hoffmann M, Frähmcke J, Frauenheim T, Elstner M.
    J Phys Chem B; 2008 Sep 18; 112(37):11468-78. PubMed ID: 18729405
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  • 15. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
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  • 16. New-generation amber united-atom force field.
    Yang L, Tan CH, Hsieh MJ, Wang J, Duan Y, Cieplak P, Caldwell J, Kollman PA, Luo R.
    J Phys Chem B; 2006 Jul 06; 110(26):13166-76. PubMed ID: 16805629
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