Publicaciones


Publicaciones

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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