Inspecting the Electronic Architecture and Semiconducting Properties of a Rosette‐Like Supramolecular Columnar Liquid Crystal
Feringán, Beatriz, Folcia, César L., Termine, Roberto, Golemme, Attilio, Granadino‐Roldán, José M., Navarro, Amparo, Serrano, José Luis, Giménez, Raquel, Sierra, Teresa
Published in Chemistry : a European journal (27.11.2018)
Published in Chemistry : a European journal (27.11.2018)
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Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites
Privat, Cristian, Granadino-Roldán, José M, Bonet, Jordi, Santos Tomas, Maria, Perez, Juan J, Rubio-Martinez, Jaime
Published in Physical chemistry chemical physics : PCCP (04.02.2021)
Published in Physical chemistry chemical physics : PCCP (04.02.2021)
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Triphenylamine- and triazine-containing hydrogen bonded complexes: liquid crystalline supramolecular semiconductors
Feringán, Beatriz, Termine, Roberto, Golemme, Attilio, Granadino-Roldán, José M, Navarro, Amparo, Giménez, Raquel, Sierra, Teresa
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (23.02.2021)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (23.02.2021)
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Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 Mpro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation
Peralta-Moreno, Maria Nuria, Mena, Yago, Ortega-Alarcon, David, Jimenez-Alesanco, Ana, Vega, Sonia, Abian, Olga, Velazquez-Campoy, Adrian, Thomson, Timothy M, Pinto, Marta, Granadino-Roldán, José M, Maria Santos Tomas, Perez, Juan J, Rubio-Martinez, Jaime
Published in International journal of molecular sciences (01.06.2024)
Published in International journal of molecular sciences (01.06.2024)
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Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
Granadino-Roldán, José M, Mey, Antonia S J S, Pérez González, Juan J, Bosisio, Stefano, Rubio-Martinez, Jaime, Michel, Julien
Published in PloS one (12.03.2019)
Published in PloS one (12.03.2019)
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Tyrosol: Repercussion of the Lack of a Hydroxyl-Group in the Response of MCF-7 Cells to Hypoxia
Calahorra, Jesús, Araujo-Abad, Salomé, Granadino-Roldán, José M, Naranjo, Ángela, Martínez-Lara, Esther, Siles, Eva
Published in Journal of medicinal food (01.07.2023)
Published in Journal of medicinal food (01.07.2023)
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A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors
Granadino-Roldán, José M, Garzón, Andrés, Gomez-Gutierrez, Patricia, Pasamontes-Funez, Ignacio, Santos Tomas, Maria, Rubio-Martinez, Jaime
Published in Future medicinal chemistry (01.02.2018)
Published in Future medicinal chemistry (01.02.2018)
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A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics
García, Gregorio, Granadino-Roldán, José M, Hernández-Laguna, Alfonso, Garzón, Andrés, Fernández-Gómez, Manuel
Published in Journal of chemical theory and computation (11.06.2013)
Published in Journal of chemical theory and computation (11.06.2013)
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The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing
Avilés-Alía, Ana Isabel, Zulaica, Joao, Perez, Juan J., Rubio-Martínez, Jaime, Geller, Ron, Granadino-Roldán, José M.
Published in Computers in biology and medicine (01.03.2024)
Published in Computers in biology and medicine (01.03.2024)
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Crosstalk between hydroxytyrosol, a major olive oil phenol, and HIF-1 in MCF-7 breast cancer cells
Calahorra, Jesús, Martínez-Lara, Esther, Granadino-Roldán, José M., Martí, Juan M., Cañuelo, Ana, Blanco, Santos, Oliver, F. Javier, Siles, Eva
Published in Scientific reports (14.04.2020)
Published in Scientific reports (14.04.2020)
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Theoretical Study of Bis(phenylethynyl)thienoacenes as Precursors of Molecular Wires for Molecular Electronics
García, Gregorio, Granadino-Roldán, José M, Garzón, Andrés, Moral, Mónica, Peña-Ruiz, Tomás, Navarro, Amparo, Fernández-Liencres, M. Paz, Fernández-Gómez, Manuel
Published in Journal of physical chemistry. C (22.07.2010)
Published in Journal of physical chemistry. C (22.07.2010)
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Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1
Fernández-Sainz, Jesús, Pacheco-Liñán, Pedro J., Granadino-Roldán, José M., Bravo, Iván, Rubio-Martínez, Jaime, Albaladejo, José, Garzón-Ruiz, Andrés
Published in Journal of photochemistry and photobiology. B, Biology (01.07.2022)
Published in Journal of photochemistry and photobiology. B, Biology (01.07.2022)
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Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations
Coronel, Luis, Granadino-Roldán, Jose M, Pinto, Marta, Tomas, Maria S, Pujol, Maria D, Rubio-Martinez, Jaime
Published in Current computer-aided drug design (01.01.2015)
Published in Current computer-aided drug design (01.01.2015)
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DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives
Moral, Mónica, García, Gregorio, Garzón, Andrés, Granadino-Roldán, José M, Fernández-Gómez, Manuel
Published in The Journal of chemical physics (21.04.2016)
Published in The Journal of chemical physics (21.04.2016)
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Toward understanding calmodulin plasticity by molecular dynamics
Garrido, Eduardo, Jaumot, Montserrat, Agell, Neus, Granadino-Roldán, José M, Rubio-Martinez, Jaime
Published in Future medicinal chemistry (01.05.2019)
Published in Future medicinal chemistry (01.05.2019)
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Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study
Fernández-Sainz, Jesús, Pacheco-Liñán, Pedro J., Granadino-Roldán, José M., Bravo, Iván, Garzón, Andrés, Rubio-Martínez, Jaime, Albaladejo, José
Published in Journal of photochemistry and photobiology. B, Biology (01.07.2017)
Published in Journal of photochemistry and photobiology. B, Biology (01.07.2017)
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Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach
Navarro, Amparo, Fernández-Liencres, M Paz, Peña-Ruiz, Tomás, García, Gregorio, Granadino-Roldán, José M, Fernández-Gómez, Manuel
Published in The Journal of chemical physics (07.08.2016)
Published in The Journal of chemical physics (07.08.2016)
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A DFT approach to the charge transport related properties in columnar stacked π-conjugated N-heterocycle cores including electron donor and acceptor units
Navarro, Amparo, Fernández-Liencres, M Paz, García, Gregorio, Granadino-Roldán, José M, Fernández-Gómez, Manuel
Published in Physical chemistry chemical physics : PCCP (07.01.2015)
Published in Physical chemistry chemical physics : PCCP (07.01.2015)
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