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Journal Abstract Search

257 related items for PubMed ID: 16709093

  • 21. Do quantum mechanical energies calculated for small models of protein-active sites converge?
    Hu L, Eliasson J, Heimdal J, Ryde U.
    J Phys Chem A; 2009 Oct 29; 113(43):11793-800. PubMed ID: 19785474
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  • 22. Protonation of type-1 Cu bound histidines: a quantum chemical study.
    Su P, Li H.
    Inorg Chem; 2010 Jan 18; 49(2):435-44. PubMed ID: 20000723
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  • 23. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
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  • 28. Improved density functional theory/electrostatic calculation of the His291 protonation state in cytochrome C oxidase: self-consistent charges for solvation energy calculation.
    Makhov DV, Popović DM, Stuchebrukhov AA.
    J Phys Chem B; 2006 Jun 22; 110(24):12162-6. PubMed ID: 16800531
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  • 30. Second derivatives in generalized Born theory.
    Brown RA, Case DA.
    J Comput Chem; 2006 Nov 15; 27(14):1662-75. PubMed ID: 16900491
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  • 31. Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation.
    Hori T, Takahashi H, Furukawa S, Nakano M, Yang W.
    J Phys Chem B; 2007 Jan 25; 111(3):581-8. PubMed ID: 17228916
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  • 33. 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
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  • 35. QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
    Sinnecker S, Neese F.
    J Comput Chem; 2006 Sep 09; 27(12):1463-75. PubMed ID: 16807973
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  • 38. Variation of atomic charges on proton transfer in strong hydrogen bonds: the case of anionic and neutral imidazole-acetate complexes.
    Pacios LF, Gómez PC, Gálvez O.
    J Comput Chem; 2006 Nov 15; 27(14):1650-61. PubMed ID: 16900495
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  • 40. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A, Rivail JL, Assfeld X.
    Acc Chem Res; 2013 Feb 19; 46(2):596-603. PubMed ID: 23249409
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