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Journal Abstract Search

405 related items for PubMed ID: 22168680

  • 1. 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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  • 4. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.
    Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK.
    J Phys Chem B; 2013 Aug 15; 117(32):9478-85. PubMed ID: 23841453
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  • 6. Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.
    Fox SJ, Dziedzic J, Fox T, Tautermann CS, Skylaris CK.
    Proteins; 2014 Dec 15; 82(12):3335-46. PubMed ID: 25212393
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  • 7. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory.
    Gomes AS, Jacob CR, Visscher L.
    Phys Chem Chem Phys; 2008 Sep 21; 10(35):5353-62. PubMed ID: 18766231
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  • 8. A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.
    Wang X, Li Y, Gao Y, Yang Z, Lu C, Zhu T.
    Sci Rep; 2018 Apr 03; 8(1):5475. PubMed ID: 29615707
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  • 9. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
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  • 10. Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
    Yamada K, Koyano Y, Okamoto T, Asada T, Koga N, Nagaoka M.
    J Comput Chem; 2011 Nov 15; 32(14):3092-104. PubMed ID: 21815177
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  • 11. 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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  • 12. Embedded correlated wavefunction schemes: theory and applications.
    Libisch F, Huang C, Carter EA.
    Acc Chem Res; 2014 Sep 16; 47(9):2768-75. PubMed ID: 24873211
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  • 13. 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
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  • 14. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA, Jagielska A, Scheraga HA.
    J Phys Chem B; 2006 Mar 16; 110(10):5025-44. PubMed ID: 16526746
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  • 16. 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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  • 18. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
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  • 19. Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.
    Olsen JM, List NH, Kristensen K, Kongsted J.
    J Chem Theory Comput; 2015 Apr 14; 11(4):1832-42. PubMed ID: 26574389
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  • 20. QM/MM calculation of solvent effects on absorption spectra of guanine.
    Parac M, Doerr M, Marian CM, Thiel W.
    J Comput Chem; 2010 Jan 15; 31(1):90-106. PubMed ID: 19412906
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