Publicaciones en colaboración con investigadores/as de Universidad de Castilla-La Mancha (14)

2022

  1. Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1

    Journal of Photochemistry and Photobiology B: Biology, Vol. 232

2018

  1. A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors

    Future Medicinal Chemistry, Vol. 10, Núm. 3, pp. 297-318

  2. Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

    Journal of Physical Chemistry C, Vol. 122, Núm. 22, pp. 12002-12014

2017

  1. Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study

    Journal of Photochemistry and Photobiology B: Biology, Vol. 172, pp. 77-87

2016

  1. A DFT study on the mechanism and kinetics of reactions of pterostilbene with hydroxyl and hydroperoxyl radicals

    Computational and Theoretical Chemistry, Vol. 1077, pp. 113-118

  2. DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives

    Journal of Chemical Physics, Vol. 144, Núm. 15

2015

  1. Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?

    Journal of Physical Chemistry C, Vol. 119, Núm. 33, pp. 18945-18955

  2. DFT study of the ambipolar character of polymers on the basis of s-tetrazine and aryl rings

    Journal of Physical Chemistry C, Vol. 119, Núm. 9, pp. 4588-4599

2014

  1. Electronic structure and charge transport properties of a series of 3,6-(diphenyl)-s-tetrazine derivatives: Are they suitable candidates for molecular electronics?

    Journal of Physical Chemistry C, Vol. 118, Núm. 46, pp. 26427-26439

  2. Molecular dynamics analysis of the interaction between the human BCL6 BTB domain and its SMRT, NcoR and BCOR corepressors: The quest for a consensus dynamic pharmacophore

    Journal of Molecular Graphics and Modelling, Vol. 50, pp. 142-151

  3. Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT study

    Journal of Chemical Physics, Vol. 140, Núm. 4

2013

  1. A tuned LRC-DFT design of ambipolar diketopyrrolopyrrole-containing quinoidal molecules interesting for molecular electronics

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 6, pp. 2591-2601

  2. Crystal structure and charge transport properties of poly(arylene- ethynylene) derivatives: A DFT approach

    Journal of Chemical Physics, Vol. 138, Núm. 15

2012

  1. Kinetic and mechanistic study of the atmospheric reaction of MBO331 with Cl atoms

    Molecular Physics, Vol. 110, Núm. 23, pp. 2941-2950