List of works - Jose Manuel Granadino-Roldán

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

scientific article published on 01 January 2015

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

scientific article published on 8 May 2013

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

scientific article published on 17 January 2018

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

scientific article published on 12 May 2017

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

scientific article published on 14 April 2020

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

scientific article

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.

scientific article published in February 2010

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

scientific article published on 01 August 2016

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

scientific article published on 12 March 2019

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

scientific article

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

scientific article published on 31 October 2018

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

scientific article published on 30 January 2020

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.

scientific article published on 15 April 2014

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

scientific article

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

article

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

scientific article published on 01 January 2014

Toward understanding calmodulin plasticity by molecular dynamics

scientific article published on 29 May 2019

List of works by Jose Manuel Granadino-Roldán

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

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

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

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

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

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

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.

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

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

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

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

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

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.

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

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

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

Toward understanding calmodulin plasticity by molecular dynamics