| 1 |
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase
Ranaghan KE, Morris WG, Masgrau L, Senthilkumar K, Johannissen LO, Scrutton NS, Harvey JN, Manby FR, Mulholland AJ
Journal of Physical Chemistry B, 121(42), 9785, 2017 |
| 2 |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase
Lawan N, Ranaghan KE, Manby FR, Mulholland AJ
Chemical Physics Letters, 608, 380, 2014 |
| 3 |
Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme-substrate complex
Ren QH, Ranaghan KE, Mulholland AJ, Harvey JN, Manby FR, Balint-Kurti GG
Chemical Physics Letters, 491(4-6), 230, 2010 |
| 4 |
Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: Oxidation of tryptamine by aromatic amine dehydrogenase
Masgrau L, Ranaghan KE, Scrutton NS, Mulholland AJ, Sutcliffe MJ
Journal of Physical Chemistry B, 111(11), 3032, 2007 |
| 5 |
Differential transition-state stabilization in enzyme catalysis: Quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field
Szefczyk B, Mulholland AJ, Ranaghan KE, Sokalski WA
Journal of the American Chemical Society, 126(49), 16148, 2004 |
