Publications


Publications

DpgC‐Catalyzed Peroxidation of 3,5‐Dihydroxyphenylacetyl‐CoA (DPA‐CoA): Insights into the Spin‐Forbidden Transition and Charge Transfer Mechanisms

DpgC‐Catalyzed Peroxidation of 3,5‐Dihydroxyphenylacetyl‐CoA (DPA‐CoA): Insights into the Spin‐Forbidden Transition and Charge Transfer Mechanisms

DpgC‐Catalyzed Peroxidation of 3,5‐Dihydroxyphenylacetyl‐CoA (DPA‐CoA): Insights into the Spin‐Forbidden Transition and Charge Transfer Mechanisms

Authors: Pablo Ortega, Alexandre Zanchet, Cristina Sanz-Sanz, Susana Gómez-Carrasco, Lola González-Sánchez, Pablo G. Jambrina

Ref. Chem. Eur. J. 21, 1700-1712 (2021  https://doi.org/10.1002/chem.202002993

New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

Authors: , P. G. Jambrina, A. Zanchet, E. Verdasco, Y. V. Suleimanov, and F. J. Aoiz

Ref. Journal of Physical Chemistry A          123, 7920-7931 (2019) DOI: 10.1021/acs.jpca.9b06695

Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free energy simulation

Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free energy simulation

Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free energy simulation

Authors:Suardiaz, P. G. Jambrina, L. Masgrau, A. Gonzalez-Lafont, E. Rosta, J. M. Lluch

Ref.Chem. Theory Comput., 12, 2079-2090, (2016), DOI doi.org/10.1021/acs.jctc.5b01236

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