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    • Gustavo Cárdenas

    9 results in Authors: Gustavo Cárdenas

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer

    , Authors: Lorena Ruano, Gustavo Cárdenas, Juan Jose Nogueira
    416
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

    , Authors: Vito F. Palmisano, Carlos Gómez-Rodellar, Hannah Pollak, Gustavo Cárdenas, Ben Corry, Shirin Faraji, Juan Jose Nogueira
    397
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    MoBioTools: A Toolkit to Setup QM/MM Calculations

    , Authors: Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira
    530
    Downloads
    1
    Citations
    Category: Biological and Medicinal Chemistry
    ,
    Working Paper
    , Title:

    Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules

    , Authors: Cleidy Osorio-Mogollon, Gustavo E. Olivos-Ramirez, Kewin Otazu, Manuel E. Chenet-Zuta, Georcki Ropon-Palacios, Ihosvany Camps, Gabriel M. Jimenez-Avalo, Eduardo Apari-Cossio, Natalia E. Torres-Moreira, Reyna G. Cardenas-Cardenas
    661
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

    , Authors: Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero, Juan J. Nogueira
    228
    Downloads
    Category: Physical Chemistry
    ,
    Working Paper
    , Title:

    Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

    , Authors: Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia
    149
    Downloads
    Category: Catalysis
    ,
    Working Paper
    , Title:

    Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst

    , Authors: Gustavo Cardenas, Ivan Trentin, Ludwig Schwiedrzik, David Hernández-Castillo, Grace A. Lowe, Julian Kund, Christine Kranz, Sarah Klingler, Robert Stach, Boris Mizaikoff, Philipp Marquetand, Juan J. Nogueira, Carsten Streb, Leticia González
    305
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

    , Authors: Gustavo Cárdenas, Juan Jose Nogueira
    478
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

    , Authors: Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira
    415
    Downloads