| 1 |
Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA
Sowinska A, Vasquez L, Zaczek S, Manna RN, Tunon I, Dybala-Defratyka A
Journal of Physical Chemistry B, 124(46), 10353, 2020 |
| 2 |
A molecular dynamics study on the role of the protonation state in the biosynthesis of R-PAC by AHAS
Alvarado O, Garcia-Meseguer R, Ruiz-Pernia JJ, Tunon I, Delgado EJ
Chemical Physics Letters, 716, 247, 2019 |
| 3 |
Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis
Saez DA, Zinovjev K, Tunon I, Voringer-Martinez E
Journal of Physical Chemistry B, 122(38), 8861, 2018 |
| 4 |
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling
Swiderek K, Tunon I, Williams IH, Moliner V
Journal of the American Chemical Society, 140(12), 4327, 2018 |
| 5 |
A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach
Alvarado O, Lizana I, Jana G, Tunon I, Delgado E
Chemical Physics Letters, 677, 30, 2017 |
| 6 |
Adaptive Finite Temperature String Method in Collective Variables
Zinovjev K, Tunon I
Journal of Physical Chemistry A, 121(51), 9764, 2017 |
| 7 |
DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordinate Aquomolybdenum Intermediate
Fernandez L, Perez-Pla FF, Tunon I, Llopis E
Journal of Physical Chemistry A, 120(48), 9636, 2016 |
| 8 |
Thermal Isomerization Mechanism in Dronpa and Its Mutants
Smyrnova D, Zinovjev K, Tunon I, Ceulemans A
Journal of Physical Chemistry B, 120(50), 12820, 2016 |
| 9 |
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
Sanchez-Tarin M, Swiderek K, Roca M, Tunon I
Journal of Physical Chemistry B, 119(5), 1899, 2015 |
| 10 |
Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study
Manna RN, Zinovjev K, Tunon I, Dybala-Defratyka A
Journal of Physical Chemistry B, 119(49), 15100, 2015 |
