Publicaciones en las que colabora con Javier Cerezo Bastida (14)

2021

  1. Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues

    Journal of Physical Chemistry A, Vol. 125, Núm. 41, pp. 9226-9241

2020

  1. On the Role of Entropy in the Stabilization of α-Helices

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6523-6531

2019

  1. Energetic Self-Folding Mechanism in α-Helices

    Journal of Physical Chemistry B, Vol. 123, Núm. 39, pp. 8186-8194

  2. Intraresidual Correlated Motions in Peptide Chains

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 11, pp. 4524-4527

2017

  1. Structure, Spectra, and DFT Simulation of Nickel Benzazolate Complexes with Tris(2-aminoethyl)amine Ligand

    Inorganic Chemistry, Vol. 56, Núm. 6, pp. 3663-3673

2014

  1. Application of parallel blind docking with BINDSURF for the study of platinum derived compounds as anticancer drugs

    PROCEEDINGS IWBBIO 2014: INTERNATIONAL WORK-CONFERENCE ON BIOINFORMATICS AND BIOMEDICAL ENGINEERING, VOLS 1 AND 2

  2. Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures

    Journal of Chemical Theory and Computation

  3. Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery

    Journal of Molecular Modeling, Vol. 20, Núm. 9, pp. 1-8

  4. Rovibrational energies, partition functions and equilibrium fractionation of the CO2 isotopologues

    Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 147, pp. 233-251

  5. Structure and spectroscopic properties of nickel benzazolate complexes with hydrotris(pyrazolyl)borate ligand

    Inorganic Chemistry, Vol. 53, Núm. 11, pp. 5502-5514

2013

  1. Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 17, pp. 6527-6538

  2. Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 11, pp. 4947-4958

2012

  1. Antioxidant properties of β-carotene isomers and their role in photosystems: Insights from Ab initio simulations

    Journal of Physical Chemistry A, Vol. 116, Núm. 13, pp. 3498-3506

2011

  1. Atomistic molecular dynamics simulations of the interactions of oleic and 2-hydroxyoleic acids with phosphatidylcholine bilayers

    Journal of Physical Chemistry B, Vol. 115, Núm. 40, pp. 11727-11738