Jill E. Gready

2005
14	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)
2004
13	EE	Hilary S. Booth, John H. Maindonald, Susan R. Wilson, Jill E. Gready: An Efficient Z-Score Algorithm for Assessing Sequence Alignments. Journal of Computational Biology 11(4): 616-625 (2004)
2002
12	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)
2000
11	EE	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. Journal of Computational Chemistry 21(9): 788-811 (2000)
1999
10	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)
9	EE	Andrey A. Bliznyuk, Jill E. Gready: Simple method for locating possible ligand binding sites on protein surfaces. Journal of Computational Chemistry 20(9): 983-988 (1999)
1998
8	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)
7	EE	Andrey A. Bliznyuk, Jill E. Gready: Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase. Journal of Computer-Aided Molecular Design 12(4): 325-333 (1998)
1997
6	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
5	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)
4	EE	Andrey A. Bliznyuk, Jill E. Gready: Numerical calculation of molecular surface area. I.Assessment of Errors. Journal of Computational Chemistry 17(8): 962-969 (1996)
3	EE	Andrey A. Bliznyuk, Jill E. Gready: Numerical calculation of molecular surface area. II. Speed of calculation. Journal of Computational Chemistry 17(8): 970-975 (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)

Coauthor Index

1	Andrey A. Bliznyuk	[3] [4] [7] [9] [12]
2	Hilary S. Booth	[13]
3	Peter L. Cummins	[1] [2] [5] [6] [8] [10] [12] [14]
4	Stephen P. Greatbanks	[11]
5	Ajay C. Limaye	[11]
6	John H. Maindonald	[13]
7	Alistair P. Rendell	[11] [12]
8	Stephen J. Titmuss	[12]
9	Susan R. Wilson	[13]

Colors in the list of coauthors