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ORCIDJill E. Gready
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Journal Articles
- 2018
[j18]Peter L. Cummins, Babu Kannappan, Jill E. Gready
:
Revised mechanism of carboxylation of ribulose-1, 5-biphosphate by rubisco from large scale quantum chemical calculations. J. Comput. Chem. 39(21): 1656-1665 (2018)- 2011
- [j17]Mark James Abraham, Jill E. Gready:
Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5. J. Comput. Chem. 32(9): 2031-2040 (2011) - 2005
- [j16]Hernán Alonso, Malcolm B. Gillies, Peter L. Cummins, Andrey A. Bliznyuk, Jill E. Gready:
Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase. J. Comput. Aided Mol. Des. 19(3): 165-187 (2005) - [j15]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. J. Comput. Chem. 26(6): 561-568 (2005) - 2004
- [j14]Hilary S. Booth, John H. Maindonald, Susan R. Wilson, Jill E. Gready:
An Efficient Z-Score Algorithm for Assessing Sequence Alignments. J. Comput. Biol. 11(4): 616-625 (2004) - 2002
- [j13]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. J. Comput. Chem. 23(14): 1314-1322 (2002) - 2000
- [j12]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. J. Comput. Chem. 21(9): 788-811 (2000) - 1999
- [j11]Andrey A. Bliznyuk, Jill E. Gready:
Simple method for locating possible ligand binding sites on protein surfaces. J. Comput. Chem. 20(9): 983-988 (1999) - [j10]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. J. Comput. Chem. 20(10): 1028-1038 (1999) - 1998
- [j9]Andrey A. Bliznyuk, Jill E. Gready:
Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase. J. Comput. Aided Mol. Des. 12(4): 325-333 (1998) - [j8]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. J. Comput. Chem. 19(8): 977-988 (1998) - 1997
- [j7]Peter L. Cummins, Jill E. Gready:
Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution. J. Comput. Chem. 18(12): 1496-1512 (1997) - 1996
- [j6]Andrey A. Bliznyuk, Jill E. Gready:
Numerical calculation of molecular surface area. I.Assessment of Errors. J. Comput. Chem. 17(8): 962-969 (1996) - [j5]Andrey A. Bliznyuk, Jill E. Gready:
Numerical calculation of molecular surface area. II. Speed of calculation. J. Comput. Chem. 17(8): 970-975 (1996) - [j4]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. J. Comput. Chem. 17(14): 1598-1611 (1996) - 1994
- [j3]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. J. Comput. Chem. 15(7): 704-718 (1994) - 1993
- [j2]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. J. Comput. Aided Mol. Des. 7(5): 535-555 (1993) - [j1]Kathryn E. Norris, George B. Bacskay, Jill E. Gready:
Theoretical study of "protonated pyruvate": A methylhydroxycarbene - carbon dioxide complex - implications for the decarboxylation of pyruvic acid. J. Comput. Chem. 14(6): 699-714 (1993)
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