| 1 |
Large-Scale Domain Conformational Change Is Coupled to the Activation of the Co-C Bond in the B-12-Dependent Enzyme Ornithine 4,5-Aminomutase: A Computational Study
Pang JY, Li X, Morokuma K, Scrutton NS, Sutcliffe MJ
Journal of the American Chemical Society, 134(4), 2367, 2012 |
| 2 |
Pressure Effects on Enzyme-Catalyzed Quantum Tunneling Events Arise from Protein-Specific Structural and Dynamic Changes
Hay S, Johannissen LO, Hothi P, Sutcliffe MJ, Scrutton NS
Journal of the American Chemical Society, 134(23), 9749, 2012 |
| 3 |
Assignment of the Vibrational Spectra of Enzyme-Bound Tryptophan Tryptophyl Quinones Using a Combined QM/MM Approach
Pang JY, Scrutton NS, de Visser SP, Sutcliffe MJ
Journal of Physical Chemistry A, 114(2), 1212, 2010 |
| 4 |
Direct Analysis of Donor Acceptor Distance and Relationship to Isotope Effects and the Force Constant for Barrier Compression in Enzymatic H-Tunneling Reactions
Pudney CR, Johannissen LO, Sutcliffe MJ, Hay S, Scrutton NS
Journal of the American Chemical Society, 132(32), 11329, 2010 |
| 5 |
Quantum Mechanics/Molecular Mechanics Studies on the Sulfoxidation of Dimethyl Sulfide by Compound I and Compound 0 of Cytochrome P450: Which Is the Better Oxidant?
Porro CS, Sutcliffe MJ, de Visser SP
Journal of Physical Chemistry A, 113(43), 11635, 2009 |
| 6 |
Evidence To Support the Hypothesis That Promoting Vibrations Enhance the Rate of an Enzyme Catalyzed H-Tunneling Reaction
Pudney CR, Hay S, Levy C, Pang JY, Sutcliffe MJ, Leys D, Scrutton NS
Journal of the American Chemical Society, 131(47), 17072, 2009 |
| 7 |
How Do Azoles Inhibit Cytochrome P450 Enzymes? A Density Functional Study
Balding PR, Porro CS, McLean KJ, Sutcliffe MJ, Marechal JD, Munro AW, de Visser SP
Journal of Physical Chemistry A, 112(50), 12911, 2008 |
| 8 |
Calculating Chemically Accurate Redox Potentials for Engineered Flavoproteins from Classical Molecular Dynamics Free Energy Simulations
Sattelle BM, Sutcliffe MJ
Journal of Physical Chemistry A, 112(50), 13053, 2008 |
| 9 |
Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase
Pang JY, Hay S, Scrutton NS, Sutcliffe MJ
Journal of the American Chemical Society, 130(22), 7092, 2008 |
| 10 |
Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: Consistency of simulation and theory with experiment
Johannissen LO, Hay S, Scrutton NS, Sutcliffe MJ
Journal of Physical Chemistry B, 111(10), 2631, 2007 |
