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 *

293 related articles for article (PubMed ID: 17411113)

  • 1. Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations.
    Li H; Gordon MS
    J Chem Phys; 2007 Mar; 126(12):124112. PubMed ID: 17411113
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.
    Li H
    J Chem Phys; 2009 Nov; 131(18):184103. PubMed ID: 19916594
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A variational formulation of the polarizable continuum model.
    Lipparini F; Scalmani G; Mennucci B; Cancès E; Caricato M; Frisch MJ
    J Chem Phys; 2010 Jul; 133(1):014106. PubMed ID: 20614958
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Excitation energies in solution: the fully polarizable QM/MM/PCM method.
    Steindal AH; Ruud K; Frediani L; Aidas K; Kongsted J
    J Phys Chem B; 2011 Mar; 115(12):3027-37. PubMed ID: 21391548
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Gradients of the polarization energy in the effective fragment potential method.
    Li H; Netzloff HM; Gordon MS
    J Chem Phys; 2006 Nov; 125(19):194103. PubMed ID: 17129085
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation.
    Li H; Jensen JH
    J Comput Chem; 2004 Sep; 25(12):1449-62. PubMed ID: 15224389
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV; Cramer CJ; Truhlar DG
    J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. 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]  

  • 12. 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]  

  • 13. A polarizable continuum approach for the study of heterogeneous dielectric environments.
    Iozzi MF; Cossi M; Improta R; Rega N; Barone V
    J Chem Phys; 2006 May; 124(18):184103. PubMed ID: 16709093
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies.
    Manzoni V; Lyra ML; Gester RM; Coutinho K; Canuto S
    Phys Chem Chem Phys; 2010 Nov; 12(42):14023-33. PubMed ID: 20856965
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Toward a consistent treatment of polarization in model QM/MM calculations.
    Illingworth CJ; Parkes KE; Snell CR; Ferenczy GG; Reynolds CA
    J Phys Chem A; 2008 Nov; 112(47):12151-6. PubMed ID: 18986123
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.
    Jaramillo P; Pérez P; Fuentealba P; Canuto S; Coutinho K
    J Phys Chem B; 2009 Apr; 113(13):4314-22. PubMed ID: 19320524
    [TBL] [Abstract][Full Text] [Related]  

  • 17. QuanPol: a full spectrum and seamless QM/MM program.
    Thellamurege NM; Si D; Cui F; Zhu H; Lai R; Li H
    J Comput Chem; 2013 Dec; 34(32):2816-33. PubMed ID: 24122765
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation.
    Si D; Li H
    J Chem Phys; 2010 Oct; 133(14):144112. PubMed ID: 20949992
    [TBL] [Abstract][Full Text] [Related]  

  • 19. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.
    Hratchian HP; Parandekar PV; Raghavachari K; Frisch MJ; Vreven T
    J Chem Phys; 2008 Jan; 128(3):034107. PubMed ID: 18205488
    [TBL] [Abstract][Full Text] [Related]  

  • 20. How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models.
    Kongsted J; Mennucci B
    J Phys Chem A; 2007 Oct; 111(39):9890-900. PubMed ID: 17845016
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.