0000000000067644
AUTHOR
Esteban Vöhringer-martinez
showing 8 related works from this author
Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis.
2018
Catechol- O-methyltransferase is an enzyme that catalyzes the methylation reaction of dopamine by S-adenosylmethionine, increasing the reaction rate by almost 16 orders of magnitude compared to the reaction in aqueous solution. Here, we combine the recently introduced adaptive string method and the mean reaction force method, in combination with the structural and electronic descriptors to characterize the reaction mechanism. The catalytic effect of the enzyme is addressed by the comparison of the reaction in the human wild-type enzyme, in the less effective Y68A mutant, and in aqueous solution. The influence of these different environments at different stages of the chemical process and th…
Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives
2016
A series of five crystal structures of 1:1 halogen-bonded complexes were obtained from 4-[5-(4-alkoxyphenyl)-1,3,4-oxadiazole-2-yl]pyridine and 1,3,5-trifluorotriiodobenzene. Electronic structure calculations show that the N(oxadiazole)⋯I interaction in the new synthon is as strong as the classic N(pyridine)⋯I interaction. Oxygen to sulfur atom subsitution on the oxadiazole ring results in a different supramolecular packing where the N(pyridine)⋯I interaction is favored, which could be rationalized by the changes in the molecular electrostatic potential predicted from the theoretical calculations.
CCDC 1409980: Experimental Crystal Structure Determination
2015
Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E
CCDC 1409978: Experimental Crystal Structure Determination
2015
Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E
CCDC 1409982: Experimental Crystal Structure Determination
2015
Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E
CCDC 1409983: Experimental Crystal Structure Determination
2015
Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E
CCDC 1409979: Experimental Crystal Structure Determination
2015
Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E
CCDC 1409981: Experimental Crystal Structure Determination
2015
Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E