Publicaciones (56) Publicaciones de JOSÉ MANUEL GRANADINO ROLDÁN

2024

  1. The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing

    Computers in Biology and Medicine, Vol. 171

2023

  1. Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors

    Pharmaceuticals, Vol. 16, Núm. 4

  2. Tyrosol: Repercussion of the Lack of a Hydroxyl-Group in the Response of MCF-7 Cells to Hypoxia

    Journal of Medicinal Food, Vol. 26, Núm. 7, pp. 511-520

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

2021

  1. Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 MproProtease through Virtual Screening

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 12, pp. 6094-6106

  2. Fragment dissolved molecular dynamics: A systematic and efficient method to locate binding sites

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 4, pp. 3123-3134

  3. Triphenylamine- And triazine-containing hydrogen bonded complexes: liquid crystalline supramolecular semiconductors

    Journal of Materials Chemistry C, Vol. 9, Núm. 6, pp. 1972-1982

2020

  1. Crosstalk between hydroxytyrosol, a major olive oil phenol, and HIF-1 in MCF-7 breast cancer cells

    Scientific Reports, Vol. 10, Núm. 1

  2. Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides

    Journal of chemical information and modeling, Vol. 60, Núm. 3, pp. 1632-1643

2019

  1. Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

    PLoS ONE, Vol. 14, Núm. 3

  2. Toward understanding calmodulin plasticity by molecular dynamics

    Future Medicinal Chemistry, Vol. 11, Núm. 9, pp. 975-991

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

  3. Inspecting the Electronic Architecture and Semiconducting Properties of a Rosette-Like Supramolecular Columnar Liquid Crystal

    Chemistry - A European Journal, Vol. 24, Núm. 66, pp. 17459-17463

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

  3. Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach

    Journal of Chemical Physics, Vol. 145, Núm. 5

  4. Utilización del inglés como herramienta docente para alumnos españoles y extranjeros

    Renovación pedagógica en Educación Superior

2015

  1. A DFT approach to the charge transport related properties in columnar stacked π-conjugated N-heterocycle cores including electron donor and acceptor units

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 1, pp. 605-618