BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

214 related articles for article (PubMed ID: 21373960)

  • 1. Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations.
    Shaik S; Chen H
    J Biol Inorg Chem; 2011 Aug; 16(6):841-55. PubMed ID: 21373960
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein.
    Chen H; Ikeda-Saito M; Shaik S
    J Am Chem Soc; 2008 Nov; 130(44):14778-90. PubMed ID: 18847206
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study.
    Radoń M; Broclawik E; Pierloot K
    J Phys Chem B; 2010 Jan; 114(3):1518-28. PubMed ID: 20047294
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.
    Radoń M; Pierloot K
    J Phys Chem A; 2008 Nov; 112(46):11824-32. PubMed ID: 18942804
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far?
    Chen H; Lai W; Shaik S
    J Phys Chem B; 2011 Mar; 115(8):1727-42. PubMed ID: 21344948
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
    Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL
    Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations.
    Chalupský J; Rokob TA; Kurashige Y; Yanai T; Solomon EI; Rulíšek L; Srnec M
    J Am Chem Soc; 2014 Nov; 136(45):15977-91. PubMed ID: 25313991
    [TBL] [Abstract][Full Text] [Related]  

  • 8. The McClure and Weiss models of Fe-O2 bonding for oxyhemes, and the HbO2 + NO reaction.
    Harcourt RD
    J Biol Inorg Chem; 2014 Jan; 19(1):113-23. PubMed ID: 24317540
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.
    Mooßen O; Dolg M
    J Phys Chem A; 2016 Jun; 120(22):3966-74. PubMed ID: 27203481
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Toward modeling H-NOX domains: a DFT study of heme-NO complexes as hydrogen bond acceptors.
    Tangen E; Svadberg A; Ghosh A
    Inorg Chem; 2005 Oct; 44(22):7802-5. PubMed ID: 16241129
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ambidentate H-bonding of NO and O2 in heme proteins.
    Spiro TG; Soldatova AV
    J Inorg Biochem; 2012 Oct; 115():204-10. PubMed ID: 22824153
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree-Fock Orbitals for a Multiconfigurational Perturbation Theory?
    Bozkaya U
    J Chem Theory Comput; 2019 Aug; 15(8):4415-4429. PubMed ID: 31318552
    [TBL] [Abstract][Full Text] [Related]  

  • 13. O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods.
    Jensen KP; Roos BO; Ryde U
    J Inorg Biochem; 2005 Jan; 99(1):45-54. PubMed ID: 15598490
    [TBL] [Abstract][Full Text] [Related]  

  • 14. NO bonding to heme groups: DFT and correlated ab initio calculations.
    Oláh J; Harvey JN
    J Phys Chem A; 2009 Jul; 113(26):7338-45. PubMed ID: 19354257
    [TBL] [Abstract][Full Text] [Related]  

  • 15.
    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]  

  • 16. Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.
    Kurashige Y; Saitow M; Chalupský J; Yanai T
    Phys Chem Chem Phys; 2014 Jun; 16(24):11988-99. PubMed ID: 24686771
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
    Bao JJ; Truhlar DG
    J Chem Theory Comput; 2019 Oct; 15(10):5308-5318. PubMed ID: 31411880
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.
    Bao JL; Odoh SO; Gagliardi L; Truhlar DG
    J Chem Theory Comput; 2017 Feb; 13(2):616-626. PubMed ID: 28001390
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Detection and determination of the {Fe(NO)(2)} core vibrational features in dinitrosyl-iron complexes from experiment, normal coordinate analysis, and density functional theory: an avenue for probing the nitric oxide oxidation state.
    Dai RJ; Ke SC
    J Phys Chem B; 2007 Mar; 111(9):2335-46. PubMed ID: 17295535
    [TBL] [Abstract][Full Text] [Related]  

  • 20. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs.
    Shaik S; Lai W; Chen H; Wang Y
    Acc Chem Res; 2010 Aug; 43(8):1154-65. PubMed ID: 20527755
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.