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Journal Abstract Search

206 related items for PubMed ID: 17004821

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  • 2. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
    Xiang Y, Warshel A.
    J Phys Chem B; 2008 Jan 24; 112(3):1007-15. PubMed ID: 18166038
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  • 7. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
    Valero R, Truhlar DG.
    J Phys Chem A; 2007 Sep 06; 111(35):8536-51. PubMed ID: 17691756
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  • 8. The low barrier hydrogen bond (LBHB) proposal revisited: the case of the Asp... His pair in serine proteases.
    Schutz CN, Warshel A.
    Proteins; 2004 May 15; 55(3):711-23. PubMed ID: 15103633
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  • 9. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane.
    Valero R, Song L, Gao J, Truhlar DG.
    J Chem Theory Comput; 2009 Jan 01; 5(1):1-22. PubMed ID: 20047005
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  • 13. Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet.
    Köfinger J, Dellago C.
    J Phys Chem B; 2008 Feb 28; 112(8):2349-56. PubMed ID: 18247589
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  • 15. 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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  • 17. Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model.
    Zhao H, dos Ramos MC, McCabe C.
    J Chem Phys; 2007 Jun 28; 126(24):244503. PubMed ID: 17614560
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  • 19. Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest.
    Riley KE, Vondrásek J, Hobza P.
    Phys Chem Chem Phys; 2007 Nov 07; 9(41):5555-60. PubMed ID: 17957311
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