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]
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]
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]
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]
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]
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]
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]
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]
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]