| 1 |
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step
Prah A, Purg M, Stare J, Vianello R, Mavri J
Journal of Physical Chemistry B, 124(38), 8259, 2020 |
| 2 |
Similar Active Sites and Mechanisms Do Not Lead to Cross-Promiscuity in Organophosphate Hydrolysis: Implications for Biotherapeutic Engineering
Purg M, Elias M, Kamerlin SCL
Journal of the American Chemical Society, 139(48), 17533, 2017 |
| 3 |
Empirical Valence Bond Simulations of the Hydride-Transfer Step in the Monoamine Oxidase A Catalyzed Metabolism of Noradrenaline
Poberznik M, Purg M, Repic M, Mavri J, Vianello R
Journal of Physical Chemistry B, 120(44), 11419, 2016 |
| 4 |
Examining Electrostatic Preorganization in Monoamine Oxidases A and B by Structural Comparison and pK(a) Calculations
Repic M, Purg M, Vianello R, Mavri J
Journal of Physical Chemistry B, 118(16), 4326, 2014 |
| 5 |
Force Field Independent Metal Parameters Using a Nonbonded Dummy Model
Duarte F, Bauer P, Barrozo A, Amrein BA, Purg M, Aqvist J, Kamerlin SCL
Journal of Physical Chemistry B, 118(16), 4351, 2014 |
