Peter L. Cummins

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..

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..

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..

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..

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 .

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 .