Jill E. Gready

发表

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, 2018, J. Comput. Chem..

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

Jill E. Gready, Andrey A. Bliznyuk, 1996 .

Process for generation of protein and uses thereof: re-engineering of more efficient Rubiscos

Jill E. Gready, Babu Kannappan, 2008 .

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

Jill E. Gready, Andrey A. Bliznyuk, 1996, J. Comput. Chem..

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

Jill E. Gready, Andrey A. Bliznyuk, 1996, J. Comput. Chem..

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. Gready, 1993, J. Comput. Aided Mol. Des..

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, 1998, J. Comput. Chem..

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. Gready, 2005, J. Comput. Chem..

Thermodynamic integration calculations on the relative free energies of complex ions in aqueous solution: Application to ligands of dihydrofolate reductase

Peter L. Cummins, Jill E. Gready, J. Gready, 1994, J. Comput. Chem..

Simple method for locating possible ligand binding sites on protein surfaces

Jill E. Gready, Andrey A. Bliznyuk, J. Gready, 1999, J. Comput. Chem..

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, 1996, J. Comput. Chem..

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. Gready, 1999, Journal of Computational Chemistry.

Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase

Peter L. Cummins, Jill E. Gready, Andrey A. Bliznyuk, 2005, J. Comput. Aided Mol. Des..

Comparison of linear‐scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis

Alistair P. Rendell, Peter L. Cummins, Jill E. Gready, 2002, J. Comput. Chem..

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

Alistair P. Rendell, Jill E. Gready, Ajay C. Limaye, 2000, J. Comput. Chem..

An Efficient Z-Score Algorithm for Assessing Sequence Alignments

Susan R. Wilson, Jill E. Gready, John H. Maindonald, 2004, J. Comput. Biol..

Optimization of parameters for molecular dynamics simulation using smooth particle‐mesh Ewald in GROMACS 4.5

Jill E. Gready, Mark James Abraham, J. Gready, 2011, J. Comput. Chem..

Theoretical study of “protonated pyruvate”: A methylhydroxycarbene—carbon dioxide complex—implications for the decarboxylation of pyruvic acid

Jill E. Gready, George B. Bacskay, Kathryn E. Norris, 1993, J. Comput. Chem..

Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase

Jill E. Gready, Andrey A. Bliznyuk, J. Gready, 1998, J. Comput. Aided Mol. Des..

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution

Peter L. Cummins, Jill E. Gready, 1997, J. Comput. Chem..

Combining Docking and Molecular Dynamic Simulations in Drug Design

Jill E. Gready, Andrey A. Bliznyuk, J. Gready, 2006 .

Finite-field method calculations. III. Dipole moment gradients, polarisability gradients and field-induced shifts in bond lengths, vibrational levels,

Jill E. Gready, Noel S. Hush, George B. Bacskay, 1977 .

Comparison of electrostatic potential around proteins calculated from Amber and AM1 charges: application to mutants of prion protein

Jill E. Gready, Andrey A. Bliznyuk, Johannes Zuegg, 2003 .

Guanidinium‐Type resonance stabilization and its biological implications. I. the guanidine and extended‐guanidine series

Jill E. Gready, J. Gready, Martin L. Williams, 1989 .

Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules

Alistair P. Rendell, Peter L. Cummins, Jill E. Gready, 2002 .

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions

Alistair P. Rendell, Peter L. Cummins, Jill E. Gready, 2000 .

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

Jill E. Gready, Andrey A. Bliznyuk, J. Gready, 1996 .

Simple method for locating possible ligand binding sites on protein surfaces

Jill E. Gready, Andrey A. Bliznyuk, 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

Alistair P. Rendell, Jill E. Gready, Stephen P. Greatbanks, 2000 .

Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate to l-Lactate Interconversion in l-Lactate Dehydrogenase

Jill E. Gready, J. Gready, Shoba Ranganathan and, 1997 .

Atomic charges derived from semiempirical electrostatic potentials; an interaction energy method

Peter L. Cummins, Jill E. Gready, J. Gready, 1990 .

Molecular dynamics/free energy perturbation study on the relative affinities of the binding of reduced and oxidized NADP to dihydrofolate reductase

Peter L. Cummins, Jill E. Gready, U. C. Singh, 1991 .