BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

76 related articles for article (PubMed ID: 34495430)

  • 1. 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]  

  • 2. 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]  

  • 3. Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.
    Fan S; Nedev H; Vijayan R; Iorga BI; Beckstein O
    J Comput Aided Mol Des; 2021 Jul; 35(7):853-870. PubMed ID: 34232435
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge.
    Lopez K; Pinheiro S; Zamora WJ
    J Comput Aided Mol Des; 2021 Aug; 35(8):923-931. PubMed ID: 34251523
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.
    Falcioni F; Kalayan J; Henchman RH
    J Comput Aided Mol Des; 2021 Jul; 35(7):831-840. PubMed ID: 34244906
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. 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]  

  • 8. Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.
    Donyapour N; Dickson A
    J Comput Aided Mol Des; 2021 Jul; 35(7):819-830. PubMed ID: 34181200
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water.
    Bannan CC; Calabró G; Kyu DY; Mobley DL
    J Chem Theory Comput; 2016 Aug; 12(8):4015-24. PubMed ID: 27434695
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The reconciliation between the experimental and calculated octanol-water partition coefficient of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine using atomistic molecular dynamics: an open question.
    Costa RKM; Souza LMP; Silva RS; Souza FR; Pimentel AS
    J Biomol Struct Dyn; 2023; 41(21):11510-11517. PubMed ID: 36715129
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
    Rustenburg AS; Dancer J; Lin B; Feng JA; Ortwine DF; Mobley DL; Chodera JD
    J Comput Aided Mol Des; 2016 Nov; 30(11):945-958. PubMed ID: 27718028
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory.
    Kraml J; Hofer F; Kamenik AS; Waibl F; Kahler U; Schauperl M; Liedl KR
    J Chem Inf Model; 2020 Aug; 60(8):3843-3853. PubMed ID: 32639731
    [TBL] [Abstract][Full Text] [Related]  

  • 13. AMOEBA binding free energies for the SAMPL7 TrimerTrip host-guest challenge.
    Shi Y; Laury ML; Wang Z; Ponder JW
    J Comput Aided Mol Des; 2021 Jan; 35(1):79-93. PubMed ID: 33140208
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Partitioning of organic compounds in phases imitating the headgroup and core regions of phospholipid bilayers.
    Lukacova V; Peng M; Tandlich R; Hinderliter A; Balaz S
    Langmuir; 2006 Feb; 22(4):1869-74. PubMed ID: 16460120
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
    Bannan CC; Burley KH; Chiu M; Shirts MR; Gilson MK; Mobley DL
    J Comput Aided Mol Des; 2016 Nov; 30(11):927-944. PubMed ID: 27677750
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.
    Huggins DJ
    J Chem Phys; 2012 Feb; 136(6):064518. PubMed ID: 22360206
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Predictions of hydration free energies from all-atom molecular dynamics simulations.
    Mobley DL; Bayly CI; Cooper MD; Dill KA
    J Phys Chem B; 2009 Apr; 113(14):4533-7. PubMed ID: 19271713
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A deep learning approach for the blind logP prediction in SAMPL6 challenge.
    Prasad S; Brooks BR
    J Comput Aided Mol Des; 2020 May; 34(5):535-542. PubMed ID: 32002779
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Prediction of toluene/water partition coefficients of SAMPL9 compounds: comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod + LJ-fit.
    Sprick M; Raabe G
    Phys Chem Chem Phys; 2024 Jan; 26(4):3126-3138. PubMed ID: 38189577
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Structural determinants of drug partitioning in n-hexadecane/water system.
    Natesan S; Wang Z; Lukacova V; Peng M; Subramaniam R; Lynch S; Balaz S
    J Chem Inf Model; 2013 Jun; 53(6):1424-35. PubMed ID: 23641957
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 4.