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Journal Abstract Search

425 related items for PubMed ID: 17186484

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  • 3. Use of a QM/MM-based FEP method to evaluate the anomalous hydration behavior of simple alkyl amines and amides: application to the design of FBPase inhibitors for the treatment of type-2 diabetes.
    Reddy MR, Singh UC, Erion MD.
    J Am Chem Soc; 2011 Jun 01; 133(21):8059-61. PubMed ID: 21545145
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  • 4. 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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  • 5. 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. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E, Klähn M, Warshel A.
    J Phys Chem B; 2006 Feb 16; 110(6):2934-41. PubMed ID: 16471904
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  • 9. Advances in binding free energies calculations: QM/MM-based free energy perturbation method for drug design.
    Rathore RS, Sumakanth M, Reddy MS, Reddanna P, Rao AA, Erion MD, Reddy MR.
    Curr Pharm Des; 2013 Feb 16; 19(26):4674-86. PubMed ID: 23260025
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  • 11. Free energy perturbation study of water dimer dissociation kinetics.
    Ming Y, Lai G, Tong C, Wood RH, Doren DJ.
    J Chem Phys; 2004 Jul 08; 121(2):773-7. PubMed ID: 15260604
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  • 12. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.
    Dieterich JM, Werner HJ, Mata RA, Metz S, Thiel W.
    J Chem Phys; 2010 Jan 21; 132(3):035101. PubMed ID: 20095751
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  • 15. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I, Iyengar SS.
    J Chem Phys; 2008 Aug 07; 129(5):054109. PubMed ID: 18698890
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  • 16. Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.
    Suzuoka D, Takahashi H, Morita A.
    J Chem Phys; 2014 Apr 07; 140(13):134111. PubMed ID: 24712784
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  • 20. Computational methods for the study of enzymic reaction mechanisms III: a perturbation plus QM/MM approach for calculating relative free energies of protonation.
    Cummins PL, Gready JE.
    J Comput Chem; 2005 Apr 30; 26(6):561-8. PubMed ID: 15726569
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