Jill E. Gready

Publication Activity (10 Years)

Years Active: 1993-2018
Publications (10 Years): 1

Top Topics

Multiresolution

Quantum Evolutionary Algorithm

Learning Environment

Top Venues

J. Comput. Chem.

Publications

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) (2018)
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) (2011)
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) (2005)
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) (2005)
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) (2004)
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) (2002)
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) (2000)
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) (1999)
Andrey A. Bliznyuk, Jill E. Gready
Simple method for locating possible ligand binding sites on protein surfaces. J. Comput. Chem. 20 (9) (1999)
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) (1998)
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) (1998)
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) (1997)
Andrey A. Bliznyuk, Jill E. Gready
Numerical calculation of molecular surface area. I.Assessment of Errors. J. Comput. Chem. 17 (8) (1996)
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) (1996)
Andrey A. Bliznyuk, Jill E. Gready
Numerical calculation of molecular surface area. II. Speed of calculation. J. Comput. Chem. 17 (8) (1996)
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) (1994)
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) (1993)
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) (1993)