BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

234 related articles for article (PubMed ID: 20446697)

  • 1. 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]  

  • 2. 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]  

  • 3. Efficient and accurate fragmentation methods.
    Pruitt SR; Bertoni C; Brorsen KR; Gordon MS
    Acc Chem Res; 2014 Sep; 47(9):2786-94. PubMed ID: 24810424
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems.
    Sattasathuchana T; Xu P; Bertoni C; Kim YL; Leang SS; Pham BQ; Gordon MS
    J Chem Theory Comput; 2024 Mar; 20(6):2445-2461. PubMed ID: 38450638
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. 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]  

  • 8. Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.
    Carl SA; Nguyen HM; Elsamra RM; Nguyen MT; Peeters J
    J Chem Phys; 2005 Mar; 122(11):114307. PubMed ID: 15836215
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method.
    Freitag MA; Hillman B; Agrawal A; Gordon MS
    J Chem Phys; 2004 Jan; 120(3):1197-202. PubMed ID: 15268243
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 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. Analytic energy gradients of the optimized effective potential method.
    Wu Q; Cohen AJ; Yang W
    J Chem Phys; 2005 Oct; 123(13):134111. PubMed ID: 16223279
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.
    Nagata T; Fedorov DG; Li H; Kitaura K
    J Chem Phys; 2012 May; 136(20):204112. PubMed ID: 22667545
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Time-dependent density functional theory based upon the fragment molecular orbital method.
    Chiba M; Fedorov DG; Kitaura K
    J Chem Phys; 2007 Sep; 127(10):104108. PubMed ID: 17867738
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies.
    Mullin JM; Roskop LB; Pruitt SR; Collins MA; Gordon MS
    J Phys Chem A; 2009 Sep; 113(37):10040-9. PubMed ID: 19739681
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory.
    Li AH; Chao SD
    J Chem Phys; 2006 Sep; 125(9):094312. PubMed ID: 16965085
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The extension of the fragment molecular orbital method with the many-particle Green's function.
    Yasuda K; Yamaki D
    J Chem Phys; 2006 Oct; 125(15):154101. PubMed ID: 17059233
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analytic Gradients for the Effective Fragment Molecular Orbital Method.
    Bertoni C; Gordon MS
    J Chem Theory Comput; 2016 Oct; 12(10):4743-4767. PubMed ID: 27462826
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.