BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

751 related articles for article (PubMed ID: 16599457)

  • 1. Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.
    Wang M; Wong CF
    J Phys Chem A; 2006 Apr; 110(14):4873-9. PubMed ID: 16599457
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L; Liu H
    J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation.
    Takahashi H; Ohno H; Kishi R; Nakano M; Matubayasi N
    J Chem Phys; 2008 Nov; 129(20):205103. PubMed ID: 19045881
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
    Goncalves PF; Stassen H
    J Chem Phys; 2005 Dec; 123(21):214109. PubMed ID: 16356041
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane.
    Mehta N; Datta SN
    J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.
    Gusarov S; Ziegler T; Kovalenko A
    J Phys Chem A; 2006 May; 110(18):6083-90. PubMed ID: 16671679
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
    J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents.
    Lee S; Cho KH; Lee CJ; Kim GE; Na CH; In Y; No KT
    J Chem Inf Model; 2011 Jan; 51(1):105-14. PubMed ID: 21133372
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Implicit solvation based on generalized Born theory in different dielectric environments.
    Feig M; Im W; Brooks CL
    J Chem Phys; 2004 Jan; 120(2):903-11. PubMed ID: 15267926
    [TBL] [Abstract][Full Text] [Related]  

  • 12. The dependence of electrostatic solvation energy on dielectric constants in Poisson-Boltzmann calculations.
    Tjong H; Zhou HX
    J Chem Phys; 2006 Nov; 125(20):206101. PubMed ID: 17144745
    [TBL] [Abstract][Full Text] [Related]  

  • 13. DFT-based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents.
    Chang CM
    J Phys Chem A; 2008 Mar; 112(11):2482-8. PubMed ID: 18284222
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.
    Minezawa N; Kato S
    J Chem Phys; 2007 Feb; 126(5):054511. PubMed ID: 17302489
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Quantum mechanical continuum solvation models for ionic liquids.
    Bernales VS; Marenich AV; Contreras R; Cramer CJ; Truhlar DG
    J Phys Chem B; 2012 Aug; 116(30):9122-9. PubMed ID: 22734466
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water.
    Takahashi H; Tanabe K; Aketa M; Kishi R; Furukawa S; Nakano M
    J Chem Phys; 2007 Feb; 126(8):084508. PubMed ID: 17343459
    [TBL] [Abstract][Full Text] [Related]  

  • 17. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U; Caflisch A
    J Comput Chem; 2008 Apr; 29(5):701-15. PubMed ID: 17918282
    [TBL] [Abstract][Full Text] [Related]  

  • 18. On removal of charge singularity in Poisson-Boltzmann equation.
    Cai Q; Wang J; Zhao HK; Luo R
    J Chem Phys; 2009 Apr; 130(14):145101. PubMed ID: 19368474
    [TBL] [Abstract][Full Text] [Related]  

  • 19. I-SOLV: a new surface-based empirical model for computing solvation free energies.
    Wang R; Lin F; Xu Y; Cheng T
    J Mol Graph Model; 2007 Jul; 26(1):368-77. PubMed ID: 17317248
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?
    Morreale A; de la Cruz X; Meyer T; Gelpí JL; Luque FJ; Orozco M
    Proteins; 2004 Nov; 57(3):458-67. PubMed ID: 15382247
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 38.