Computer-aided drug design: A free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase. - Peter L. Cummins; Jill E. Gready (J. Comput. Aided Mol. Des., 1993)

Theoretical study of "protonated pyruvate": A methylhydroxycarbene - carbon dioxide complex - implications for the decarboxylation of pyruvic acid. - Kathryn E. Norris; George B. Bacskay; Jill E. Gready (J. Comput. Chem., 1993)

Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1994)

Numerical calculation of molecular surface area. I.Assessment of Errors. - Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Chem., 1996)

Numerical calculation of molecular surface area. II. Speed of calculation. - Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Chem., 1996)

Solvent effects in active-site molecular dynamics simulations on the binding of 8-methyl-N5-deazapterin and 8-methylpterin to dihydrofolate reductase. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1996)

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1997)

Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase. - Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Aided Mol. Des., 1998)

Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1998)

Simple method for locating possible ligand binding sites on protein surfaces. - Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Chem., 1999)

Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1999)

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. - Stephen P. Greatbanks; Jill E. Gready; Ajay C. Limaye; Alistair P. Rendell (J. Comput. Chem., 2000)

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis. - Stephen J. Titmuss; Peter L. Cummins; Alistair P. Rendell; Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Chem., 2002)

An Efficient Z-Score Algorithm for Assessing Sequence Alignments. - Hilary S. Booth; John H. Maindonald; Susan R. Wilson; Jill E. Gready (J. Comput. Biol., 2004)

Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase. - Hernán Alonso; Malcolm B. Gillies; Peter L. Cummins; Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Aided Mol. Des., 2005)

Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 2005)

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5. - Mark James Abraham; Jill E. Gready (J. Comput. Chem., 2011)

Revised mechanism of carboxylation of ribulose-1, 5-biphosphate by rubisco from large scale quantum chemical calculations. - Peter L. Cummins; Babu Kannappan; Jill E. Gready (J. Comput. Chem., 2018)