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 *

301 related articles for article (PubMed ID: 20614958)

  • 21. Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients.
    Yamamoto T
    J Chem Phys; 2008 Dec; 129(24):244104. PubMed ID: 19123492
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN; Almagro JC; Hermans J
    Proteins; 1998 Sep; 32(4):399-413. PubMed ID: 9726412
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.
    Curutchet C; Orozco M; Luque FJ; Mennucci B; Tomasi J
    J Comput Chem; 2006 Nov; 27(15):1769-80. PubMed ID: 16917857
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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]  

  • 25. 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]  

  • 26. Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution.
    Cammi R; Fukuda R; Ehara M; Nakatsuji H
    J Chem Phys; 2010 Jul; 133(2):024104. PubMed ID: 20632745
    [TBL] [Abstract][Full Text] [Related]  

  • 27. 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]  

  • 28. Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy.
    Swope WC; Horn HW; Rice JE
    J Phys Chem B; 2010 Jul; 114(26):8621-30. PubMed ID: 20540503
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: application to real-time TDDFT.
    Corni S; Pipolo S; Cammi R
    J Phys Chem A; 2015 May; 119(21):5405-16. PubMed ID: 25485456
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Time-dependent non-equilibrium dielectric response in QM/continuum approaches.
    Ding F; Lingerfelt DB; Mennucci B; Li X
    J Chem Phys; 2015 Jan; 142(3):034120. PubMed ID: 25612702
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Building cavities in a fluid of spherical or rod-like particles: a contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.
    Benzi C; Cossi M; Improta R; Barone V
    J Comput Chem; 2005 Aug; 26(11):1096-105. PubMed ID: 15929089
    [TBL] [Abstract][Full Text] [Related]  

  • 32. 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]  

  • 33. A universal approach to solvation modeling.
    Cramer CJ; Truhlar DG
    Acc Chem Res; 2008 Jun; 41(6):760-8. PubMed ID: 18512970
    [TBL] [Abstract][Full Text] [Related]  

  • 34. 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]  

  • 35. New formulation and implementation for volume polarization in dielectric continuum theory.
    Chipman DM
    J Chem Phys; 2006 Jun; 124(22):224111. PubMed ID: 16784267
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Continuum treatment of electronic polarization effect.
    Tan YH; Luo R
    J Chem Phys; 2007 Mar; 126(9):094103. PubMed ID: 17362100
    [TBL] [Abstract][Full Text] [Related]  

  • 37. 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]  

  • 38. Revised self-consistent continuum solvation in electronic-structure calculations.
    Andreussi O; Dabo I; Marzari N
    J Chem Phys; 2012 Feb; 136(6):064102. PubMed ID: 22360164
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Free energy of solvation from molecular dynamics simulations for low dielectric solvents.
    Gonçalves PF; Stassen H
    J Comput Chem; 2003 Nov; 24(14):1758-65. PubMed ID: 12964194
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.
    Slipchenko LV
    J Phys Chem A; 2010 Aug; 114(33):8824-30. PubMed ID: 20504011
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 16.