BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

264 related articles for article (PubMed ID: 31042037)

  • 1. Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air.
    Nedyalkova MA; Madurga S; Tobiszewski M; Simeonov V
    J Chem Inf Model; 2019 May; 59(5):2257-2263. PubMed ID: 31042037
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge.
    Jones MR; Brooks BR
    J Comput Aided Mol Des; 2020 May; 34(5):485-493. PubMed ID: 32002778
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.
    Ouimet JA; Paluch AS
    J Comput Aided Mol Des; 2020 May; 34(5):575-588. PubMed ID: 32002781
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
    Zamora WJ; Pinheiro S; German K; Ràfols C; Curutchet C; Luque FJ
    J Comput Aided Mol Des; 2020 Apr; 34(4):443-451. PubMed ID: 31776809
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models.
    Rodriguez SA; Tran JV; Sabatino SJ; Paluch AS
    J Comput Aided Mol Des; 2022 Sep; 36(9):687-705. PubMed ID: 36117236
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.
    Işık M; Levorse D; Mobley DL; Rhodes T; Chodera JD
    J Comput Aided Mol Des; 2020 Apr; 34(4):405-420. PubMed ID: 31858363
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.
    Arslan E; Findik BK; Aviyente V
    J Comput Aided Mol Des; 2020 Apr; 34(4):463-470. PubMed ID: 31939104
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Predicting octanol/water partition coefficient using solvation free energy and solvent-accessible surface area.
    Liu XH; Wu CD; Han SK; Wang LS
    J Environ Sci (China); 2001 Jul; 13(3):299-303. PubMed ID: 11590759
    [TBL] [Abstract][Full Text] [Related]  

  • 11. SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
    Riquelme M; Vöhringer-Martinez E
    J Comput Aided Mol Des; 2020 Apr; 34(4):327-334. PubMed ID: 31960251
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. 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]  

  • 14. Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.
    Işık M; Bergazin TD; Fox T; Rizzi A; Chodera JD; Mobley DL
    J Comput Aided Mol Des; 2020 Apr; 34(4):335-370. PubMed ID: 32107702
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses.
    Hopfinger AJ; Battershell RD
    J Med Chem; 1976 May; 19(5):569-73. PubMed ID: 1271397
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds.
    Fu Z; Chen J; Li X; Wang Y; Yu H
    Chemosphere; 2016 Apr; 148():118-25. PubMed ID: 26802270
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.
    Krämer A; Hudson PS; Jones MR; Brooks BR
    J Comput Aided Mol Des; 2020 May; 34(5):471-483. PubMed ID: 32060677
    [TBL] [Abstract][Full Text] [Related]  

  • 18. QSPR models for predicting generator-column-derived octanol/water and octanol/air partition coefficients of polychlorinated biphenyls.
    Yuan J; Yu S; Zhang T; Yuan X; Cao Y; Yu X; Yang X; Yao W
    Ecotoxicol Environ Saf; 2016 Jun; 128():171-80. PubMed ID: 26943944
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.
    Ogata K; Hatakeyama M; Nakamura S
    Molecules; 2018 Feb; 23(2):. PubMed ID: 29462850
    [TBL] [Abstract][Full Text] [Related]  

  • 20. High correlation between octanol-air partition coefficient and aroma release rate from O/W emulsions under non-equilibrium.
    Tamaru S; Ono A; Igura N; Shimoda M
    Food Res Int; 2019 Feb; 116():883-887. PubMed ID: 30717019
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.