Publications in collaboration with researchers from Universidad Autónoma de Madrid (6)

2023

  1. Automatic characterization of drug/amino acid interactions by energy decomposition analysis

    Theoretical Chemistry Accounts, Vol. 142, Núm. 6

  2. Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 3, pp. 882-897

  3. Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives

    Inorganic chemistry, Vol. 62, Núm. 40, pp. 16523-16537

  4. MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

    Journal of Computational Chemistry, Vol. 44, Núm. 4, pp. 516-533

  5. On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

    Membranes, Vol. 13, Núm. 1

2021

  1. Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 36, pp. 20533-20540