artículo académico

• Electric fields enhance Diels-Alderase catalysis in abyssomicin C biosynthesis.  CHEMICAL COMMUNICATIONS.  62(8):2594-2598. 2026
• Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  46(19). 2025
• Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION.  21(10):5118-5131. 2025
• Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases.  ACS CATALYSIS.  13(9):6230-6241. 2023
• How a Second Mg2+ Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study.  ACS CATALYSIS.  11(1):169-183. 2021
• Characterization of hydroxymethylpyrimidine phosphate kinase from mesophilic and thermophilic bacteria and structural insights into their differential thermal stability.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS.  688. 2020
• Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  60(2):898-914. 2020
• Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study.  COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL.  17:1066-1074. 2019
• Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study.  PLOS ONE.  14(9). 2019
• Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations.  CHEMICAL SCIENCE.  10(10):2882-2892. 2019
• Effect of nanosilver surfaces on peptide reactivity towards reactive oxygen species.  NANOSCALE.  10(34):15911-15917. 2018
• Ruthenium(II) complexes incorporating carbazole-diazafluorene based bipolar ligands for dye sensitized solar cell applications.  NEW JOURNAL OF CHEMISTRY.  41(13):5605-5612. 2017
• Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches.  THEORETICAL CHEMISTRY ACCOUNTS.  135(3). 2016