| 2005 |
|---|
| 8 | EE | 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.
Journal of Computational Chemistry 26(6): 561-568 (2005) |
| 2002 |
|---|
| 7 | EE | 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.
Journal of Computational Chemistry 23(14): 1314-1322 (2002) |
| 1999 |
|---|
| 6 | EE | 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.
Journal of Computational Chemistry 20(10): 1028-1038 (1999) |
| 1998 |
|---|
| 5 | EE | 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.
Journal of Computational Chemistry 19(8): 977-988 (1998) |
| 1997 |
|---|
| 4 | EE | Peter L. Cummins,
Jill E. Gready:
Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution.
Journal of Computational Chemistry 18(12): 1496-1512 (1997) |
| 1996 |
|---|
| 3 | EE | 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.
Journal of Computational Chemistry 17(14): 1598-1611 (1996) |
| 1994 |
|---|
| 2 | | 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.
Journal of Computational Chemistry 15(7): 704-718 (1994) |
| 1993 |
|---|
| 1 | | 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.
Journal of Computer-Aided Molecular Design 7(5): 535-555 (1993) |
