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 *

140 related articles for article (PubMed ID: 24244915)

  • 1. Predicting pKa for proteins using COSMO-RS.
    Andersson MP; Jensen JH; Stipp SL
    PeerJ; 2013; 1():e198. PubMed ID: 24244915
    [TBL] [Abstract][Full Text] [Related]  

  • 2. COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.
    Diedenhofen M; Eckert F; Terzi S
    J Comput Aided Mol Des; 2023 Aug; 37(8):395-405. PubMed ID: 37365370
    [TBL] [Abstract][Full Text] [Related]  

  • 3. First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale.
    Klamt A; Eckert F; Diedenhofen M; Beck ME
    J Phys Chem A; 2003 Nov; 107(44):9380-6. PubMed ID: 26313337
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Prediction of partition and distribution coefficients in various solvent pairs with COSMO-RS.
    Tshepelevitsh S; Hernits K; Leito I
    J Comput Aided Mol Des; 2018 Jun; 32(6):711-722. PubMed ID: 29846868
    [TBL] [Abstract][Full Text] [Related]  

  • 5. CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS.
    Silva NM; Deglmann P; Pliego JR
    J Phys Chem B; 2016 Dec; 120(49):12660-12668. PubMed ID: 27973833
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pK(a) shifts of protein residues.
    Sharma I; Kaminski GA
    J Comput Chem; 2017 Jan; 38(2):65-80. PubMed ID: 27785788
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Accurate prediction of basicity in aqueous solution with COSMO-RS.
    Eckert F; Klamt A
    J Comput Chem; 2006 Jan; 27(1):11-9. PubMed ID: 16235262
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Prediction of pK
    Jensen JH; Swain CJ; Olsen L
    J Phys Chem A; 2017 Jan; 121(3):699-707. PubMed ID: 28054775
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Prediction of acid pK
    Sülzner N; Haberhauer J; Hättig C; Hellweg A
    J Comput Chem; 2022 Jun; 43(15):1011-1022. PubMed ID: 35460090
    [TBL] [Abstract][Full Text] [Related]  

  • 10. In silico prediction of medium effects on esterification equilibrium using the COSMO-RS method.
    Fermeglia M; Braiuca P; Gardossi L; Pricl S; Halling PJ
    Biotechnol Prog; 2006; 22(4):1146-52. PubMed ID: 16889392
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Benchmarking Different QM Levels for Usage with COSMO-RS.
    Reinisch J; Diedenhofen M; Wilcken R; Udvarhelyi A; Glöß A
    J Chem Inf Model; 2019 Nov; 59(11):4806-4813. PubMed ID: 31692342
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods.
    Chung Y; Green WH
    J Phys Chem A; 2023 Jul; 127(27):5637-5651. PubMed ID: 37381077
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Reproducing basic pKa values for turkey ovomucoid third domain using a polarizable force field.
    Click TH; Kaminski GA
    J Phys Chem B; 2009 Jun; 113(22):7844-50. PubMed ID: 19432439
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Linear-scaling molecular orbital calculations for the pKa values of ionizable residues in proteins.
    Ohno K; Sakurai M
    J Comput Chem; 2006 May; 27(7):906-16. PubMed ID: 16550537
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents.
    Kröger LC; Müller S; Smirnova I; Leonhard K
    J Phys Chem A; 2020 May; 124(20):4171-4181. PubMed ID: 32336096
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Predicting the pKa and stability of organic acids and bases at an oil-water interface.
    Andersson MP; Olsson MH; Stipp SL
    Langmuir; 2014 Jun; 30(22):6437-45. PubMed ID: 24823316
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Prediction of acidity in acetonitrile solution with COSMO-RS.
    Eckert F; Leito I; Kaljurand I; Kütt A; Klamt A; Diedenhofen M
    J Comput Chem; 2009 Apr; 30(5):799-810. PubMed ID: 18727157
    [TBL] [Abstract][Full Text] [Related]  

  • 18. An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilution.
    Paduszyński K
    Phys Chem Chem Phys; 2017 May; 19(19):11835-11850. PubMed ID: 28435940
    [TBL] [Abstract][Full Text] [Related]  

  • 19. COSMOfrag: a novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry.
    Hornig M; Klamt A
    J Chem Inf Model; 2005; 45(5):1169-77. PubMed ID: 16180894
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Calculation of solvation free energies with DCOSMO-RS.
    Klamt A; Diedenhofen M
    J Phys Chem A; 2015 May; 119(21):5439-45. PubMed ID: 25635509
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.