Jill E. Gready

According to our database, Jill E. Gready authored at least 18 papers between 1993 and 2018.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2018

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

2011

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

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

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

2004

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

2002

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

2000

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

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

Simple method for locating possible ligand binding sites on protein surfaces.

Andrey A. Bliznyuk, Jill E. Gready

J. Comput. Chem., 1999

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

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

1997

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

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

Numerical calculation of molecular surface area. II. Speed of calculation.

Andrey A. Bliznyuk, Jill E. Gready

J. Comput. Chem., 1996

Numerical calculation of molecular surface area. I.Assessment of Errors.

Andrey A. Bliznyuk, Jill E. Gready

J. Comput. Chem., 1996

1994

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

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

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