| 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 |
Path Integral Simulation of the H/D Kinetic Isotope Effect in Monoamine Oxidase B Catalyzed Decomposition of Dopamine
Mavri J, Matute RA, Chu ZT, Vianello R
Journal of Physical Chemistry B, 120(14), 3488, 2016 |
| 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 |
Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model
Abdallah HH, Mavri J, Repic M, Lee VS, Wahab HA
International Journal of Molecular Sciences, 13(2), 1269, 2012 |
| 6 |
Car-Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide
Brela M, Stare J, Pirc G, Sollner-Dolenc M, Boczar M, Wojcik MJ, Mavri J
Journal of Physical Chemistry B, 116(15), 4510, 2012 |
| 7 |
Virtually Nonexistent Correlation between the OH Stretching Frequency and the Instantaneous Geometry in the Short Hydrogen Bond of Sodium Hydrogen Bis(sulfate): Advanced Chemometrics Analysis
Pirc G, Mavri J, Novic M, Stare J
Journal of Physical Chemistry B, 116(24), 7221, 2012 |
| 8 |
Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car-Parrinello Molecular Dynamics and Vibrational Spectroscopy Study
Stare J, Mavri J, Grdadolnik J, Zidar J, Maksic ZB, Vianello R
Journal of Physical Chemistry B, 115(19), 5999, 2011 |
| 9 |
Microwave catalysis through rotationally hot reactive species
Bren U, Krzan A, Mavri J
Journal of Physical Chemistry A, 112(2), 166, 2008 |
| 10 |
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, Raman and INS study
Stare J, Panek J, Eckert J, Grdadolnik J, Mavri J, Hadzi D
Journal of Physical Chemistry A, 112(7), 1576, 2008 |
