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Journal Abstract Search

655 related items for PubMed ID: 15268398

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  • 4. Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P water: a molecular dynamics simulation study.
    Li X, Yang ZZ.
    J Chem Phys; 2005 Feb 22; 122(8):84514. PubMed ID: 15836070
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  • 6. A systemic investigation of hydrogen peroxide clusters (H2O2)n (n = 1-6) and liquid-state hydrogen peroxide: based on atom-bond electronegativity equalization method fused into molecular mechanics and molecular dynamics.
    Yu CY, Yang ZZ.
    J Phys Chem A; 2011 Mar 31; 115(12):2615-26. PubMed ID: 21388113
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  • 7. The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids.
    Wu Y, Li Y, Hu N, Hong M.
    Phys Chem Chem Phys; 2014 Feb 14; 16(6):2674-85. PubMed ID: 24382460
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  • 9. Study of peptide conformation in terms of the ABEEM/MM method.
    Yang ZZ, Zhang Q.
    J Comput Chem; 2006 Jan 15; 27(1):1-10. PubMed ID: 16235260
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  • 10. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
    Mannfors B, Palmo K, Krimm S.
    J Phys Chem A; 2008 Dec 11; 112(49):12667-78. PubMed ID: 19012387
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  • 12. 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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  • 13. Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method.
    Vareková RS, Koca J.
    J Comput Chem; 2006 Feb 01; 27(3):396-405. PubMed ID: 16381078
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  • 14. ABEEM/MM OH- Models for OH-(H2O)n Clusters and Aqueous OH-: Structures, Charge Distributions, and Binding Energies.
    Shi H, Gong LD, Liu C, Lu LN, Yang ZZ.
    J Phys Chem A; 2020 Jul 16; 124(28):5963-5978. PubMed ID: 32520555
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  • 15. Atoms-in-molecules study of the genetically encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding.
    Matta CF, Bader RF.
    Proteins; 2003 Aug 15; 52(3):360-99. PubMed ID: 12866050
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  • 17. Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer.
    Chelli R, Pagliai M, Procacci P, Cardini G, Schettino V.
    J Chem Phys; 2005 Feb 15; 122(7):074504. PubMed ID: 15743251
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  • 19. The important role of lone-pairs in force field (MM4) calculations on hydrogen bonding in alcohols.
    Lii JH, Allinger NL.
    J Phys Chem A; 2008 Nov 20; 112(46):11903-13. PubMed ID: 18942820
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  • 20. Energetics and J-coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field in vacuo and an aqueous solution.
    Zhang C, Zhao DX, Feng Y, Wang J, Yang ZZ.
    Phys Chem Chem Phys; 2022 Feb 16; 24(7):4232-4250. PubMed ID: 35133357
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