Jill E. Gready

18 papers Journal 18
YearRankTypeTitle / Venue / Authors
2018 J jnl
Revised mechanism of carboxylation of ribulose-1, 5-biphosphate by rubisco from large scale quantum chemical calculations.
J. Comput. Chem.
Peter L. Cummins, Babu Kannappan, Jill E. Gready
2011 J jnl
Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5.
J. Comput. Chem.
Mark James Abraham, Jill E. Gready
2005 J jnl
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.
Peter L. Cummins, Jill E. Gready
2005 J jnl
Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase.
J. Comput. Aided Mol. Des.
Hernán Alonso, Malcolm B. Gillies, Peter L. Cummins, Andrey A. Bliznyuk, Jill E. Gready
2004 J jnl
An Efficient Z-Score Algorithm for Assessing Sequence Alignments.
J. Comput. Biol.
Hilary S. Booth, John H. Maindonald, Susan R. Wilson, Jill E. Gready
2002 J jnl
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.
J. Comput. Chem.
Stephen J. Titmuss, Peter L. Cummins, Alistair P. Rendell, Andrey A. Bliznyuk, Jill E. Gready
2000 J jnl
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.
Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell
1999 J jnl
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
J. Comput. Chem.
Peter L. Cummins, Jill E. Gready
1999 J jnl
Simple method for locating possible ligand binding sites on protein surfaces.
J. Comput. Chem.
Andrey A. Bliznyuk, Jill E. Gready
1998 J jnl
Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase.
J. Comput. Aided Mol. Des.
Andrey A. Bliznyuk, Jill E. Gready
1998 J jnl
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.
Peter L. Cummins, Jill E. Gready
1997 J jnl
Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution.
J. Comput. Chem.
Peter L. Cummins, Jill E. Gready
1996 J jnl
Numerical calculation of molecular surface area. I.Assessment of Errors.
J. Comput. Chem.
Andrey A. Bliznyuk, Jill E. Gready
1996 J jnl
Numerical calculation of molecular surface area. II. Speed of calculation.
J. Comput. Chem.
Andrey A. Bliznyuk, Jill E. Gready
1996 J jnl
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.
Peter L. Cummins, Jill E. Gready
1994 J jnl
Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace.
J. Comput. Chem.
Peter L. Cummins, Jill E. Gready
1993 J jnl
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.
Peter L. Cummins, Jill E. Gready
1993 J jnl
Theoretical study of "protonated pyruvate": A methylhydroxycarbene - carbon dioxide complex - implications for the decarboxylation of pyruvic acid.
J. Comput. Chem.
Kathryn E. Norris, George B. Bacskay, Jill E. Gready