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 *

164 related articles for article (PubMed ID: 16196064)

  • 21. Grand canonical Monte Carlo simulations of the 129Xe NMR line shapes of xenon adsorbed in (+/-)-[Co(en)3]Cl3.
    Sears DN; Wasylishen RE; Ueda T
    J Phys Chem B; 2006 Jun; 110(23):11120-7. PubMed ID: 16771374
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study.
    Spezia R; Bresson C; Den Auwer C; Gaigeot MP
    J Phys Chem B; 2008 May; 112(20):6490-9. PubMed ID: 18442288
    [TBL] [Abstract][Full Text] [Related]  

  • 23. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.
    Riccardi D; Schaefer P; Cui Q
    J Phys Chem B; 2005 Sep; 109(37):17715-33. PubMed ID: 16853267
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM; Peslherbe GH
    J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
    [TBL] [Abstract][Full Text] [Related]  

  • 25. 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]  

  • 26. Conformational landscape of (R,R)-pterocarpans with biological activity in vacuo and in aqueous solution (PCM and/or water clusters).
    Alagona G; Ghio C
    J Phys Chem A; 2006 Jan; 110(2):647-59. PubMed ID: 16405337
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Solvent effects on peroxynitrite structure and properties from QM/MM simulations.
    Gonzalez Lebrero MC; Perissinotti LL; Estrin DA
    J Phys Chem A; 2005 Oct; 109(42):9598-604. PubMed ID: 16866413
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
    Jiang N; Ma J
    J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
    [TBL] [Abstract][Full Text] [Related]  

  • 29. OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
    Amira S; Spångberg D; Hermansson K
    J Chem Phys; 2006 Mar; 124(10):104501. PubMed ID: 16542082
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Structure of the alanine hydration shell as probed by NMR chemical shifts and indirect spin-spin coupling.
    Dracínský M; Kaminský J; Bour P
    J Phys Chem B; 2009 Nov; 113(44):14698-707. PubMed ID: 19863140
    [TBL] [Abstract][Full Text] [Related]  

  • 31. 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]  

  • 32. Substituent effects on 61Ni NMR chemical shifts.
    Bühl M; Peters D; Herges R
    Dalton Trans; 2009 Aug; (30):6037-44. PubMed ID: 19623404
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Hyperfine coupling tensors of the benzosemiquinone radical anion from Car-Parrinello molecular dynamics.
    Asher JR; Kaupp M
    Chemphyschem; 2007 Jan; 8(1):69-79. PubMed ID: 17121407
    [TBL] [Abstract][Full Text] [Related]  

  • 34. 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]  

  • 35. Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach.
    Tongraar A; Kerdcharoen T; Hannongbua S
    J Phys Chem A; 2006 Apr; 110(14):4924-9. PubMed ID: 16599463
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by an ab initio QM/MM molecular dynamics study.
    Qaiser Fatmi M; Hofer TS; Randolf BR; Rode BM
    Phys Chem Chem Phys; 2006 Apr; 8(14):1675-81. PubMed ID: 16633651
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?
    Elyashberg M; Blinov K; Smurnyy Y; Churanova T; Williams A
    Magn Reson Chem; 2010 Mar; 48(3):219-29. PubMed ID: 20108257
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Quantum chemical calculations of reduction potentials of AnO2(2+)/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples.
    Tsushima S; Wahlgren U; Grenthe I
    J Phys Chem A; 2006 Jul; 110(29):9175-82. PubMed ID: 16854031
    [TBL] [Abstract][Full Text] [Related]  

  • 39. A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations.
    Biswas PK; Gogonea V
    J Chem Phys; 2005 Oct; 123(16):164114. PubMed ID: 16268688
    [TBL] [Abstract][Full Text] [Related]  

  • 40. A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties.
    Brancato G; Rega N; Barone V
    J Chem Phys; 2006 Oct; 125(16):164515. PubMed ID: 17092113
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.