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294 related items for PubMed ID: 22482538

  • 1. Multi-layer coarse-graining polarization model for treating electrostatic interactions of solvated α-conotoxin peptides.
    Jiang N, Ma J.
    J Chem Phys; 2012 Apr 07; 136(13):134105. PubMed ID: 22482538
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. Amino acid conformational preferences and solvation of polar backbone atoms in peptides and proteins.
    Avbelj F.
    J Mol Biol; 2000 Jul 28; 300(5):1335-59. PubMed ID: 10903873
    [Abstract] [Full Text] [Related]

  • 4. Communication: Quantum polarized fluctuating charge model: a practical method to include ligand polarizability in biomolecular simulations.
    Kimura SR, Rajamani R, Langley DR.
    J Chem Phys; 2011 Dec 21; 135(23):231101. PubMed ID: 22191857
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  • 6. 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 21; 25(12):1504-14. PubMed ID: 15224394
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  • 9. 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. Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.
    Fox SJ, Pittock C, Fox T, Tautermann CS, Malcolm N, Skylaris CK.
    J Chem Phys; 2011 Dec 14; 135(22):224107. PubMed ID: 22168680
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  • 12. On the orientation of the backbone dipoles in native folds.
    Ripoll DR, Vila JA, Scheraga HA.
    Proc Natl Acad Sci U S A; 2005 May 24; 102(21):7559-64. PubMed ID: 15894608
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  • 16. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL, Dumont E, Chodera JD, Dill KA.
    J Phys Chem B; 2007 Mar 08; 111(9):2242-54. PubMed ID: 17291029
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  • 17. Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules.
    Jiang N, Ma J, Jiang Y.
    J Chem Phys; 2006 Mar 21; 124(11):114112. PubMed ID: 16555879
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  • 19. Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments.
    Pilmé J, Piquemal JP.
    J Comput Chem; 2008 Jul 15; 29(9):1440-9. PubMed ID: 18293309
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  • 20. Pairwise energies for polypeptide coarse-grained models derived from atomic force fields.
    Betancourt MR, Omovie SJ.
    J Chem Phys; 2009 May 21; 130(19):195103. PubMed ID: 19466867
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