J. M. Granadino-Roldán

发表

Theoretical Approach to the Study of Thiophene-Based Discotic Systems As Organic Semiconductors

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2013 .

Protein–protein recognition as a first step towards the inhibition of XIAP and Survivin anti‐apoptotic proteins

J. Rubio-Martínez, J. M. Granadino-Roldán, C. Obiol-Pardo, 2008, Journal of molecular recognition : JMR.

Molecular conductivity switching of two benzene rings under electric field

Lin-wang Wang, M. Vergniory, J. M. Granadino-Roldán, 2010 .

A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics.

Gregorio García, A. Hernández-Laguna, J. M. Granadino-Roldán, 2013, Journal of chemical theory and computation.

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

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2013, The Journal of chemical physics.

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

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2016, The Journal of chemical physics.

Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials.

Gregorio García, J. M. Granadino-Roldán, A. Garzón, 2009, The Journal of chemical physics.

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.

J. Rubio-Martínez, J. M. Granadino-Roldán, A. Garzón, 2014, Journal of molecular graphics & modelling.

Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations.

M. S. Tomás, J. Rubio-Martínez, J. M. Granadino-Roldán, 2015, Current computer-aided drug design.

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

J. Rubio-Martínez, I. Bravo, J. Albaladejo, 2022, Journal of photochemistry and photobiology. B, Biology.

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

E. Siles, J. M. Granadino-Roldán, S. Blanco, 2020, Scientific Reports.

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

Gregorio García, J. M. Granadino-Roldán, A. Navarro, 2016, The Journal of chemical physics.

Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2011 .

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2012 .

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

Gregorio García, J. M. Granadino-Roldán, A. Navarro, 2015, Physical chemistry chemical physics : PCCP.

Poly(arylenethynyl-thienoacenes) as candidates for organic semiconducting materials. A DFT insight

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2012 .

The molecular structure and vibrational spectrum of 4-chlorostyrene

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2006 .

The molecular force field of 4-fluorostyrene: an insight into its vibrational analysis using inelastic neutron scattering, optical spectroscopies (IR/Raman) and theoretical calculationsElectronic supplementary information (ESI) available: Structural parameters, frequences and force constants of 4-fl

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2003 .

Refined, scaled and canonical force fields for the cis- and trans-3-fluorostyrene conformers. An interplay between theoretical calculations, IR/Raman and INS data

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2002 .

Triphenylamine- and triazine-containing hydrogen bonded complexes: liquid crystalline supramolecular semiconductors

A. Golemme, R. Termine, J. M. Granadino-Roldán, 2021, Journal of Materials Chemistry C.

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

J. Rubio-Martínez, J. M. Granadino-Roldán, A. Garzón, 2018, Future medicinal chemistry.

Predicting binding energies of CDK6 inhibitors in the hit-to-lead process

J. Rubio-Martínez, J. M. Granadino-Roldán, Javier Aríñez-Soriano, 2011 .

Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)-s-tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?

Gregorio García, D. Yufit, M. Moral, 2014 .

Recognition and discrimination of DNA quadruplexes by acridine-peptide conjugates.

Stephen Neidle, Shankar Balasubramanian, S. Balasubramanian, 2009, Organic & biomolecular chemistry.

A quantum mechanical study on polymer flexibility: Extended model from monomer to tetramer of 2- and 4-bromostyrenes

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2009 .

The Role of Linear Alkyl and Alkoxy Side Chains in the Modulation of the Structure and Electrical Properties of Bithiophene:a Theoretical Study

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2010 .

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

E. Siles, J. M. Granadino-Roldán, S. Blanco, 2020, Scientific Reports.

New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene

S. Parker, J. M. Granadino-Roldán, A. Navarro, 2009 .

The vibrational analysis of styrene, revisited

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2003 .

Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening

O. Abián, A. Velázquez‐Campoy, S. Vega, 2021, J. Chem. Inf. Model..

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

A. Golemme, R. Termine, J. M. Granadino-Roldán, 2018, Chemistry.

Molecular structure, conformational preferences and vibrational analysis of 2-hydroxystyrene: A computational and spectroscopic research

Gregorio García, J. M. Granadino-Roldán, A. Garzón, 2010 .

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

J. Rubio-Martínez, I. Bravo, J. Albaladejo, 2017, Journal of photochemistry and photobiology. B, Biology.

The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole.

Lin-wang Wang, N. Vukmirović, J. M. Granadino-Roldán, 2011, Physical chemistry chemical physics : PCCP.

DFT Study of the Ambipolar Character of Polymers on the Basis of s-Tetrazine and Aryl Rings

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2015 .

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

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2014, The Journal of chemical physics.

Optoelectronic and Charge Transport Properties of Oligomers Based on Phenylethynylene Units Linked to Thieno-acenes: A DFT Study

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2011 .

Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole, and oxadiazole rings to be used in molecular electronics.

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2010, The Journal of chemical physics.

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

M. Moral, J. M. Granadino-Roldán, A. Garzón, 2016 .

Theoretical Study of Bis(phenylethynyl)thienoacenes as Precursors of Molecular Wires for Molecular Electronics

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2010 .

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

José M. Granadino-Roldán, Yoann Olivier, J. Sancho‐García, 2015 .

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

J. Rubio-Martínez, J. Bonet, J. M. Granadino-Roldán, 2021, Physical chemistry chemical physics : PCCP.

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

D. Rodríguez, Ana M. Rodríguez, A. Aranda, 2012 .

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

O. Abián, A. Velázquez‐Campoy, S. Vega, 2023, Pharmaceuticals.

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

Jaime Rubio-Martinez, Julien Michel, Stefano Bosisio, 2018, bioRxiv.

Effect of automation on the accuracy of alchemical free energy calculation protocols

Jaime Rubio-Martinez, Julien Michel, Stefano Bosisio, 2018 .

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

E. Siles, J. M. Granadino-Roldán, Jesús Calahorra, 2023, Journal of Medicinal Food.

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

Juan Jesús Pérez, Jaime Rubio-Martinez, José M. Granadino-Roldán, 2020, J. Chem. Inf. Model..

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

Gregorio García, J. M. Granadino-Roldán, A. Navarro, 2016, The Journal of chemical physics.

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

J. Rubio-Martínez, J. M. Granadino-Roldán, João Zulaica, 2024, Computers in biology and medicine.