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128 related items for PubMed ID: 16375342

  • 1. Hybrid ab initio VB/MM method--a valence bond ride through classical landscapes.
    Shurki A, Crown HA.
    J Phys Chem B; 2005 Dec 15; 109(49):23638-44. PubMed ID: 16375342
    [Abstract] [Full Text] [Related]

  • 2. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.
    Sharir-Ivry A, Crown HA, Wu W, Shurki A.
    J Phys Chem A; 2008 Mar 20; 112(11):2489-96. PubMed ID: 18293950
    [Abstract] [Full Text] [Related]

  • 3. A valence bond study of the dioxygen molecule.
    Su P, Song L, Wu W, Hiberty PC, Shaik S.
    J Comput Chem; 2007 Jan 15; 28(1):185-97. PubMed ID: 17061244
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.
    Song L, Gao J.
    J Phys Chem A; 2008 Dec 18; 112(50):12925-35. PubMed ID: 18828577
    [Abstract] [Full Text] [Related]

  • 6. 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
    [Abstract] [Full Text] [Related]

  • 7. Valence-bond/coherent-states approach to the charge equilibration model I. Valence-bond models for diatomic molecules.
    Morales JA.
    J Phys Chem A; 2009 May 21; 113(20):6004-15. PubMed ID: 19391590
    [Abstract] [Full Text] [Related]

  • 8. Fragment quantum mechanical calculation of proteins and its applications.
    He X, Zhu T, Wang X, Liu J, Zhang JZ.
    Acc Chem Res; 2014 Sep 16; 47(9):2748-57. PubMed ID: 24851673
    [Abstract] [Full Text] [Related]

  • 9. VB/MM protein landscapes: a study of the S(N)2 reaction in haloalkane dehalogenase.
    Sharir-Ivry A, Shnerb T, Strajbl M, Shurki A.
    J Phys Chem B; 2010 Feb 18; 114(6):2212-8. PubMed ID: 20095551
    [Abstract] [Full Text] [Related]

  • 10. Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases.
    Hong G, Rosta E, Warshel A.
    J Phys Chem B; 2006 Oct 05; 110(39):19570-4. PubMed ID: 17004821
    [Abstract] [Full Text] [Related]

  • 11. VB/MM--the validity of the underlying approximations.
    Sharir-Ivry A, Shurki A.
    J Phys Chem B; 2008 Oct 02; 112(39):12491-7. PubMed ID: 18767792
    [Abstract] [Full Text] [Related]

  • 12. Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-.
    Muller RP, Warshel A.
    Pac Symp Biocomput; 1996 Oct 02; ():524-38. PubMed ID: 9390256
    [Abstract] [Full Text] [Related]

  • 13. A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field.
    Xiang JY, Ponder JW.
    J Comput Chem; 2013 Apr 05; 34(9):739-49. PubMed ID: 23212979
    [Abstract] [Full Text] [Related]

  • 14. VBEFP: a valence bond approach that incorporates effective fragment potential method.
    Ying F, Chang X, Su P, Wu W.
    J Phys Chem A; 2012 Feb 23; 116(7):1846-53. PubMed ID: 22276645
    [Abstract] [Full Text] [Related]

  • 15. Prediction and rationalization of protein pKa values using QM and QM/MM methods.
    Jensen JH, Li H, Robertson AD, Molina PA.
    J Phys Chem A; 2005 Aug 04; 109(30):6634-43. PubMed ID: 16834015
    [Abstract] [Full Text] [Related]

  • 16. An efficient algorithm for energy gradients and orbital optimization in valence bond theory.
    Song L, Song J, Mo Y, Wu W.
    J Comput Chem; 2009 Feb 04; 30(3):399-406. PubMed ID: 18629879
    [Abstract] [Full Text] [Related]

  • 17. Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies.
    Reddy MR, Singh UC, Erion MD.
    J Comput Chem; 2007 Jan 30; 28(2):491-4. PubMed ID: 17186484
    [Abstract] [Full Text] [Related]

  • 18. Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.
    Mo Y, Song L, Lin Y.
    J Phys Chem A; 2007 Aug 30; 111(34):8291-301. PubMed ID: 17655207
    [Abstract] [Full Text] [Related]

  • 19. Computer simulations of enzyme catalysis: methods, progress, and insights.
    Warshel A.
    Annu Rev Biophys Biomol Struct; 2003 Aug 30; 32():425-43. PubMed ID: 12574064
    [Abstract] [Full Text] [Related]

  • 20. How valence bond theory can help you understand your (bio)chemical reaction.
    Shurki A, Derat E, Barrozo A, Kamerlin SC.
    Chem Soc Rev; 2015 Mar 07; 44(5):1037-52. PubMed ID: 25352378
    [Abstract] [Full Text] [Related]

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