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 *

124 related articles for article (PubMed ID: 26583729)

  • 1. Physicochemical Properties of Hazardous Energetic Compounds from Molecular Simulation.
    Ahmed A; Sandler SI
    J Chem Theory Comput; 2013 May; 9(5):2389-97. PubMed ID: 26583729
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Hydration Free Energies of Multifunctional Nitroaromatic Compounds.
    Ahmed A; Sandler SI
    J Chem Theory Comput; 2013 Jun; 9(6):2774-85. PubMed ID: 26583868
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.
    Garrido NM; Queimada AJ; Jorge M; Macedo EA; Economou IG
    J Chem Theory Comput; 2009 Sep; 5(9):2436-46. PubMed ID: 26616624
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation.
    Ahmed A; Sandler SI
    Phys Chem Chem Phys; 2016 Mar; 18(9):6559-68. PubMed ID: 26864716
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Comparison of two simulation methods to compute solvation free energies and partition coefficients.
    Yang L; Ahmed A; Sandler SI
    J Comput Chem; 2013 Feb; 34(4):284-93. PubMed ID: 23109246
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
    Fan S; Iorga BI; Beckstein O
    J Comput Aided Mol Des; 2020 May; 34(5):543-560. PubMed ID: 31960254
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Prediction of 1-octanol-water and air-water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations.
    Bhatnagar N; Kamath G; Potoff JJ
    Phys Chem Chem Phys; 2013 May; 15(17):6467-74. PubMed ID: 23529577
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models.
    McGrath MJ; Kuo IF; Ngouana W BF; Ghogomu JN; Mundy CJ; Marenich AV; Cramer CJ; Truhlar DG; Siepmann JI
    Phys Chem Chem Phys; 2013 Aug; 15(32):13578-85. PubMed ID: 23831584
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations.
    Cozmuta I; Blanco M; Goddard WA
    J Phys Chem B; 2007 Mar; 111(12):3151-66. PubMed ID: 17388466
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.
    Sabatino SJ; Paluch AS
    J Comput Aided Mol Des; 2021 Oct; 35(10):1009-1024. PubMed ID: 34495430
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.
    Bhatnagar N; Kamath G; Chelst I; Potoff JJ
    J Chem Phys; 2012 Jul; 137(1):014502. PubMed ID: 22779660
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field.
    Shivakumar D; Williams J; Wu Y; Damm W; Shelley J; Sherman W
    J Chem Theory Comput; 2010 May; 6(5):1509-19. PubMed ID: 26615687
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.
    Garrido NM; Jorge M; Queimada AJ; Gomes JR; Economou IG; Macedo EA
    Phys Chem Chem Phys; 2011 Oct; 13(38):17384-94. PubMed ID: 21881653
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity.
    Garrido NM; Jorge M; Queimada AJ; Macedo EA; Economou IG
    Phys Chem Chem Phys; 2011 May; 13(20):9155-64. PubMed ID: 21487617
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.
    Lara A; Riquelme M; Vöhringer-Martinez E
    J Comput Chem; 2018 Aug; 39(22):1728-1737. PubMed ID: 29752734
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.
    Huang W; Blinov N; Kovalenko A
    J Phys Chem B; 2015 Apr; 119(17):5588-97. PubMed ID: 25844645
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Aqueous solubility, Henry's law constants and air/water partition coefficients of n-octane and two halogenated octanes.
    Sarraute S; Delepine H; Costa Gomes MF; Majer V
    Chemosphere; 2004 Dec; 57(10):1543-51. PubMed ID: 15519399
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Halogenated methyl-phenyl ethers (anisoles) in the environment: determination of vapor pressures, aqueous solubilities, Henry's law constants, and gas/water- (Kgw), n-octanol/water- (Kow) and gas/n-octanol (Kgo) partition coefficients.
    Pfeifer O; Lohmann U; Ballschmiter K
    Fresenius J Anal Chem; 2001 Nov; 371(5):598-606. PubMed ID: 11767885
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Vapour pressures, aqueous solubilities, Henry's law constants, partition coefficients between gas/water (Kgw), n-octanol/water (Kow) and gas/n-octanol (Kgo) of 106 polychlorinated diphenyl ethers (PCDE).
    Kurz J; Ballschmiter K
    Chemosphere; 1999 Feb; 38(3):573-86. PubMed ID: 10901675
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Selecting internally consistent physicochemical properties of organic compounds.
    Beyer A; Wania F; Gouin T; Mackay D; Matthies M
    Environ Toxicol Chem; 2002 May; 21(5):941-53. PubMed ID: 12013140
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.