BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

143 related articles for article (PubMed ID: 24550133)

  • 1. Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
    Sandberg L
    J Comput Aided Mol Des; 2014 Mar; 28(3):211-9. PubMed ID: 24550133
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.
    Park H
    J Comput Aided Mol Des; 2014 Mar; 28(3):175-86. PubMed ID: 24554191
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory.
    Fu J; Liu Y; Wu J
    J Comput Aided Mol Des; 2014 Mar; 28(3):299-304. PubMed ID: 24622881
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.
    König G; Pickard FC; Mei Y; Brooks BR
    J Comput Aided Mol Des; 2014 Mar; 28(3):245-57. PubMed ID: 24504703
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge.
    Purisima EO; Corbeil CR; Sulea T
    J Comput Aided Mol Des; 2010 Apr; 24(4):373-83. PubMed ID: 20414699
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
    Manzoni F; Söderhjelm P
    J Comput Aided Mol Des; 2014 Mar; 28(3):235-44. PubMed ID: 24577872
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge.
    Li L; Dill KA; Fennell CJ
    J Comput Aided Mol Des; 2014 Mar; 28(3):259-64. PubMed ID: 24474161
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.
    Reinisch J; Klamt A
    J Comput Aided Mol Des; 2014 Mar; 28(3):169-73. PubMed ID: 24420026
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Blind prediction test of free energies of hydration with COSMO-RS.
    Klamt A; Diedenhofen M
    J Comput Aided Mol Des; 2010 Apr; 24(4):357-60. PubMed ID: 20383653
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.
    Ribeiro RF; Marenich AV; Cramer CJ; Truhlar DG
    J Comput Aided Mol Des; 2010 Apr; 24(4):317-33. PubMed ID: 20358259
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
    Genheden S; Cabedo Martinez AI; Criddle MP; Essex JW
    J Comput Aided Mol Des; 2014 Mar; 28(3):187-200. PubMed ID: 24488307
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Blind prediction of solvation free energies from the SAMPL4 challenge.
    Mobley DL; Wymer KL; Lim NM; Guthrie JP
    J Comput Aided Mol Des; 2014 Mar; 28(3):135-50. PubMed ID: 24615156
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge.
    Meunier A; Truchon JF
    J Comput Aided Mol Des; 2010 Apr; 24(4):361-72. PubMed ID: 20354893
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
    Beckstein O; Fourrier A; Iorga BI
    J Comput Aided Mol Des; 2014 Mar; 28(3):265-76. PubMed ID: 24557853
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.
    Huggins DJ; Payne MC
    J Phys Chem B; 2013 Jul; 117(27):8232-44. PubMed ID: 23763625
    [TBL] [Abstract][Full Text] [Related]  

  • 16. I-SOLV: a new surface-based empirical model for computing solvation free energies.
    Wang R; Lin F; Xu Y; Cheng T
    J Mol Graph Model; 2007 Jul; 26(1):368-77. PubMed ID: 17317248
    [TBL] [Abstract][Full Text] [Related]  

  • 17. GB/SA water model for the Merck molecular force field (MMFF).
    Cheng A; Best SA; Merz KM; Reynolds CH
    J Mol Graph Model; 2000 Jun; 18(3):273-82. PubMed ID: 11021543
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.
    Klimovich PV; Mobley DL
    J Comput Aided Mol Des; 2010 Apr; 24(4):307-16. PubMed ID: 20372973
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
    Ellingson BA; Geballe MT; Wlodek S; Bayly CI; Skillman AG; Nicholls A
    J Comput Aided Mol Des; 2014 Mar; 28(3):289-98. PubMed ID: 24633516
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 8.