These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

193 related articles for article (PubMed ID: 16833570)

  • 1. Multilayer formulation of the fragment molecular orbital method (FMO).
    Fedorov DG; Ishida T; Kitaura K
    J Phys Chem A; 2005 Mar; 109(11):2638-46. PubMed ID: 16833570
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The fragment molecular orbital method for geometry optimizations of polypeptides and proteins.
    Fedorov DG; Ishida T; Uebayasi M; Kitaura K
    J Phys Chem A; 2007 Apr; 111(14):2722-32. PubMed ID: 17388363
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.
    Nagata T; Fedorov DG; Kitaura K; Gordon MS
    J Chem Phys; 2009 Jul; 131(2):024101. PubMed ID: 19603964
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Coupled-cluster theory based upon the fragment molecular-orbital method.
    Fedorov DG; Kitaura K
    J Chem Phys; 2005 Oct; 123(13):134103. PubMed ID: 16223271
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Molecular recognition mechanism of FK506 binding protein: an all-electron fragment molecular orbital study.
    Nakanishi I; Fedorov DG; Kitaura K
    Proteins; 2007 Jul; 68(1):145-58. PubMed ID: 17387719
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Covalent bond fragmentation suitable to describe solids in the fragment molecular orbital method.
    Fedorov DG; Jensen JH; Deka RC; Kitaura K
    J Phys Chem A; 2008 Nov; 112(46):11808-16. PubMed ID: 18942816
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 8. The importance of three-body terms in the fragment molecular orbital method.
    Fedorov DG; Kitaura K
    J Chem Phys; 2004 Apr; 120(15):6832-40. PubMed ID: 15267582
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method.
    Fedorov DG; Kitaura K
    J Chem Phys; 2005 Feb; 122(5):54108. PubMed ID: 15740311
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).
    Fedorov DG; Kitaura K; Li H; Jensen JH; Gordon MS
    J Comput Chem; 2006 Jun; 27(8):976-85. PubMed ID: 16604514
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions.
    Ess DH; Houk KN
    J Phys Chem A; 2005 Oct; 109(42):9542-53. PubMed ID: 16866406
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method.
    Fedorov DG; Kitaura K
    J Chem Phys; 2004 Aug; 121(6):2483-90. PubMed ID: 15281845
    [TBL] [Abstract][Full Text] [Related]  

  • 13. On the keto-enol tautomerization of malonaldehyde: an effective fragment potential study.
    Freitag MA; Pruden TL; Moody DR; Parker JT; Fallet M
    J Phys Chem A; 2007 Mar; 111(9):1659-66. PubMed ID: 17298039
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Effective fragment molecular orbital method: a merger of the effective fragment potential and fragment molecular orbital methods.
    Steinmann C; Fedorov DG; Jensen JH
    J Phys Chem A; 2010 Aug; 114(33):8705-12. PubMed ID: 20446697
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
    Li H; Fedorov DG; Nagata T; Kitaura K; Jensen JH; Gordon MS
    J Comput Chem; 2010 Mar; 31(4):778-90. PubMed ID: 19569184
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes.
    Osuna S; Morera J; Cases M; Morokuma K; Solà M
    J Phys Chem A; 2009 Sep; 113(35):9721-6. PubMed ID: 19663407
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
    Otsuka T; Okimoto N; Taiji M
    J Comput Chem; 2015 Nov; 36(30):2209-18. PubMed ID: 26400829
    [TBL] [Abstract][Full Text] [Related]  

  • 18. An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene.
    Hemelsoet K; Moran D; Van Speybroeck V; Waroquier M; Radom L
    J Phys Chem A; 2006 Jul; 110(28):8942-51. PubMed ID: 16836458
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.
    Rahalkar AP; Katouda M; Gadre SR; Nagase S
    J Comput Chem; 2010 Oct; 31(13):2405-18. PubMed ID: 20652984
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide.
    da Silva G; Bozzelli JW
    J Phys Chem A; 2007 Nov; 111(47):12026-36. PubMed ID: 17983209
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.