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Jill E. Gready: [Publications] [Author Rank by year] [Co-authors] [Prefers] [Cites] [Cited by]

Publications of Author

  1. Andrey A. Bliznyuk, Jill E. Gready
    Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase. [Citation Graph (0, 0)][DBLP]
    Journal of Computer-Aided Molecular Design, 1998, v:12, n:4, pp:325-333 [Journal]
  2. Peter L. Cummins, Jill E. Gready
    Computer-aided drug design: A free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase. [Citation Graph (0, 0)][DBLP]
    Journal of Computer-Aided Molecular Design, 1993, v:7, n:5, pp:535-555 [Journal]
  3. Hilary S. Booth, John H. Maindonald, Susan R. Wilson, Jill E. Gready
    An Efficient Z-Score Algorithm for Assessing Sequence Alignments. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Biology, 2004, v:11, n:4, pp:616-625 [Journal]
  4. Andrey A. Bliznyuk, Jill E. Gready
    Numerical calculation of molecular surface area. I.Assessment of Errors. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1996, v:17, n:8, pp:962-969 [Journal]
  5. Andrey A. Bliznyuk, Jill E. Gready
    Numerical calculation of molecular surface area. II. Speed of calculation. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1996, v:17, n:8, pp:970-975 [Journal]
  6. Andrey A. Bliznyuk, Jill E. Gready
    Simple method for locating possible ligand binding sites on protein surfaces. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1999, v:20, n:9, pp:983-988 [Journal]
  7. Peter L. Cummins, Jill E. Gready
    Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2005, v:26, n:6, pp:561-568 [Journal]
  8. Peter L. Cummins, Jill E. Gready
    Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1994, v:15, n:7, pp:704-718 [Journal]
  9. Peter L. Cummins, Jill E. Gready
    Solvent effects in active-site molecular dynamics simulations on the binding of 8-methyl-N5-deazapterin and 8-methylpterin to dihydrofolate reductase. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1996, v:17, n:14, pp:1598-1611 [Journal]
  10. Peter L. Cummins, Jill E. Gready
    Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1997, v:18, n:12, pp:1496-1512 [Journal]
  11. Peter L. Cummins, Jill E. Gready
    Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1998, v:19, n:8, pp:977-988 [Journal]
  12. Peter L. Cummins, Jill E. Gready
    Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 1999, v:20, n:10, pp:1028-1038 [Journal]
  13. Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell
    Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2000, v:21, n:9, pp:788-811 [Journal]
  14. Stephen J. Titmuss, Peter L. Cummins, Alistair P. Rendell, Andrey A. Bliznyuk, Jill E. Gready
    Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2002, v:23, n:14, pp:1314-1322 [Journal]

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