BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

159 related articles for article (PubMed ID: 25352378)

  • 1. 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; 44(5):1037-52. PubMed ID: 25352378
    [TBL] [Abstract][Full Text] [Related]  

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

  • 3. 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; 113(20):6004-15. PubMed ID: 19391590
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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; 30(3):399-406. PubMed ID: 18629879
    [TBL] [Abstract][Full Text] [Related]  

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

  • 6. 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; 112(11):2489-96. PubMed ID: 18293950
    [TBL] [Abstract][Full Text] [Related]  

  • 7. An accurate barrier for the hydrogen exchange reaction from valence bond theory: is this theory coming of age?
    Song L; Wu W; Hiberty PC; Danovich D; Shaik S
    Chemistry; 2003 Sep; 9(18):4540-7. PubMed ID: 14502640
    [TBL] [Abstract][Full Text] [Related]  

  • 8.
    Chen Z; Song J; Chen X; Zhou C; Wu W
    Acc Chem Res; 2021 Oct; 54(20):3895-3905. PubMed ID: 34615356
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Valence bond all the way: from the degenerate H-exchange to cytochrome P450.
    Shaik S
    Phys Chem Chem Phys; 2010 Aug; 12(31):8706-20. PubMed ID: 20574583
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A tutorial for understanding chemical reactivity through the valence bond approach.
    Usharani D; Lai W; Li C; Chen H; Danovich D; Shaik S
    Chem Soc Rev; 2014 Jul; 43(14):4968-88. PubMed ID: 24710199
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Comment on "Decoding real space bonding descriptors in valence bond language" by A. Martín Pendás and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368.
    Hiberty PC; Danovich D; Shaik S
    Phys Chem Chem Phys; 2019 Apr; 21(15):8170-8174. PubMed ID: 30912532
    [TBL] [Abstract][Full Text] [Related]  

  • 12. A conversation on VB vs MO theory: a never-ending rivalry?
    Hoffmann R; Shaik S; Hiberty PC
    Acc Chem Res; 2003 Oct; 36(10):750-6. PubMed ID: 14567708
    [TBL] [Abstract][Full Text] [Related]  

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

  • 14. A VB/MM view of the identity S(N)2 valence-bond state correlation diagram in aqueous solution.
    Sharir-Ivry A; Shurki A
    J Phys Chem A; 2008 Dec; 112(50):13157-63. PubMed ID: 18620378
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 16. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
    Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
    Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio valence bond theory: A brief history, recent developments, and near future.
    Chen Z; Wu W
    J Chem Phys; 2020 Sep; 153(9):090902. PubMed ID: 32891101
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase.
    Hammes-Schiffer S
    Curr Opin Struct Biol; 2004 Apr; 14(2):192-201. PubMed ID: 15093834
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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; 114(6):2212-8. PubMed ID: 20095551
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Decoding real space bonding descriptors in valence bond language.
    Martín Pendás A; Francisco E
    Phys Chem Chem Phys; 2018 May; 20(18):12368-12372. PubMed ID: 29714368
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.