| 1 |
Kohn-Sham Density Functional Calculations Reveal Proton Wires in the Enolization and Carboxylase Reactions Catalyzed by Rubisco
Cummins PL, Gready JE
Journal of Physical Chemistry B, 124(15), 3015, 2020 |
| 2 |
Mechanism of Oxygenase-Pathway Reactions Catalyzed by Rubisco from Large-Scale Kohn-Sham Density Functional Calculations
Kannappan B, Cummins PL, Gready JE
Journal of Physical Chemistry B, 123(13), 2833, 2019 |
| 3 |
Ab Initio Molecular Dynamics Simulation and Energetics of the Ribulose-1,5-biphosphate Carboxylation Reaction Catalyzed by Rubisco: Toward Elucidating the Stereospecific Protonation Mechanism
Cummins PL, Kannappan B, Gready JE
Journal of Physical Chemistry B, 123(12), 2679, 2019 |
| 4 |
Methyltetrahydrofolate:corrinoid/iron-sulfur Protein Methyltransferase (MeTr): Protonation State of the Ligand and Active-Site Residues
Alonso H, Cummins PL, Gready JE
Journal of Physical Chemistry B, 113(44), 14787, 2009 |
| 5 |
Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules
Cummins PL, Titmuss SJ, Jayatilaka D, Bliznyuk AA, Rendell AP, Gready JE
Chemical Physics Letters, 352(3-4), 245, 2002 |
| 6 |
Computational methods for the study of enzymic reaction mechanisms. 1. Application to the hydride transfer step in the catalysis of dihydrofolate reductase
Cummins PL, Greatbanks SP, Rendell AP, Gready JE
Journal of Physical Chemistry B, 106(38), 9934, 2002 |
| 7 |
Energetically most likely substrate and active-site protonation sites and pathways in the catalytic mechanism of dihydrofolate reductase
Cummins PL, Gready JE
Journal of the American Chemical Society, 123(15), 3418, 2001 |
| 8 |
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions
Titmuss SJ, Cummins PL, Bliznyuk AA, Rendell AP, Gready JE
Chemical Physics Letters, 320(1-2), 169, 2000 |
| 9 |
Combined quantum and molecular mechanics (QM/MM) study of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase
Cummins PL, Gready JE
Journal of Physical Chemistry B, 104(18), 4503, 2000 |
