José Manuel Granadino Roldán
Líneas de Investigación
- Diseño Racional de Fármacos
- Diseño Racional de Plásticos Conductores
Publicaciones
TOWARD UNDERSTANDING CALMODULIN PLASTICITY BY MOLECULAR DYNAMICS, Future Med. Chem. 11(9) (2019)
FRAGMENT DISSOLVED MOLECULAR DYNAMICS: A SYSTEMATIC AND EFFICIENT METHOD TO LOCATE BINDING SITES, JCTC (accepted) (2019)
EFFECT OF SET UP PROTOCOLS ON THE ACCURACY OF ALCHEMICAL FREE ENERGY CALCULATIONS OVER A SET OF ACK1 INHIBITORS, PLOS One 14(3): e0213217 (2019)
INSPECTING THE ELECTRONIC ARCHITECTURE AND SEMICONDUCTING PROPERTIES OF A ROSETTE-LIKE SUPRAMOLECULAR COLUMNAR LIQUID CRYSTAL, Chemistry A European Journal 24(66) 17459-17463 (2018)
A MULTISTEP DOCKING AND SCORING PROTOCOL FOR CONGENERIC SERIES: IMPLEMENTATION ON KINASE DFG-OUT TYPE II INHIBITORS, Future Med. Chem. 10(3) (2018)
BUTTERFLY MOLECULES: HOW CROSS-STACKING DETERMINES BULK PHYSICAL PROPERTIES, JPC C 122(22) 12002-12014 (2018)
BINDING OF THE ANTICANCER DRUG BI-2536 TO HUMAN SERUM ALBUMIN. A SPECTROSCOPIC AND THEORETICAL STUDY, J. Photochem. & Photobiol. B: Biology 172 77-87 (2017)
A DFT STUDY ON THE MECHANISM AND KINETICS OF REACTIONS OF PTEROSTILBENE WITH HYDROXYL AND HYDROPEROXYL RADICALS,
Comput. Theor. Chem. 113 (2016)
EFFECT OF FIVE-MEMBERED RING AND HETEROATOM SUBSTITUTION ON CHARGE TRANSPORT PROPERTIES OF PERYLENE DISCOTIC DERIVATIVES: A THEORETICAL APPROACH,
J. Chem. Phys. 054903 (2016)
DFT STUDY OF THE EFFECT OF FLUORINE ATOMS ON THE CRYSTAL STRUCTURE AND SEMICONDUCTING PROPERTIES OF POLY(ARYLENE-ETHYNYLENE) DERIVATIVES,
J. Chem. Phys. 154902 (2016)
INSIGHT INTO THE BINDING OF DFG-OUT ALLOSTERIC INHIBITORS TO B-RAF KINASE USING MOLECULAR DYNAMICS AND FREE ENERGY CALCULATIONS,
Curr. Comp. Aid. Drug Des., 124 (2015)
BIS(ARYLENE-ETHYNYLENE)S-TETRAZINES: A PROMISING FAMILY OF n-TYPE ORGANIC SEMICONDUCTORS?,
JPC C 18945 (2015)
DFT STUDY OF THE AMBIPOLAR CHARACTER OF POLYMERS ON THE BASIS OF S-TETRAZINE AND ARYL RINGS π-CONJUGATED N-HETEROCYCLE CORES INCLUDING
ELECTRON DONOR AND ACCEPOR UNITS,
JPC C, 4588 (2015)
A DFT APPROACH TO THE CHARGE TRANSPORT RELATED PROPERTIES IN COLUMNAR
STACKED π-CONJUGATED N-HETEROCYCLE CORES INCLUDING
ELECTRON DONOR AND ACCEPOR UNITS,
PCCP, 605 (2015)
ELECTRONIC STRUCTURE AND CHARGE TRANSPORT PROPERTIES OF A SERIES OF
3,6-(DIPHENYL)-s-TETRAZINE DERIVATIVES: ARE THEY SUITABLE CANDIDATES FOR
MOLECULAR ELECTRONICS?,
J. Phys. Chem. C 26417 (2014)
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. Mol. Graph. Mod.
142-151 (2014)
THEORETICAL ESTIMATION OF THE OPTICAL BANDGAP IN A SERIES OF
POLY(ARYL-ETHYNYLENE)s: A DFT study ,
J. Chem. Phys. 044908
(2014)
A TUNED LRC-DFT DESIGN OF AMBIPOLAR
DIKETOPYRROLOPYRROLE-CONTAINING QUINOIDAL MOLECULES INTERESTING FOR MOLECULAR
ELECTRONICS, JCTC 2591
(2013)
A THEORETICAL APPROACH TO THE STUDY OF
THIOPHENE-BASED DISCOTIC SYSTEMS AS ORGANIC SEMICONDUCTORS,
JPC
C 15 (2013)
ELECTRONIC PROPERTIES OF DIPHENYL-S-TETRAZINE AND SOME RELATED OLIGOMERS.
AN SPECTROSCOPIC AND THEORETICAL STUDY,
Chem. Phys. 17 (2012)
POLY(ARYLENETHYNYL-THIENOACENES) AS CANDIDATES FOR ORGANIC
SEMICONDUCTING MATERIALS. A DFT INSIGHT,
Org. Elec. 3244 (2012)
KINETIC AND MECHANISTIC STUDY OF THE ATMOSPHERIC
REACTION OF MBO331 WITH Cl ATOMS,
Mol. Phys. 1-10 (2012)
THE ROLE OF DISORDER ON THE ELECTRONIC STRUCTURE OF
CONJUGATED POLYMERS. THE CASE OF
POLY-2,5-BIS-(PHENYLETHYNYL)-1,3,4-THIADIAZOLE,
PCCP 14500 (2011)
OPTOELECTRONIC AND CHARGE TRANSPORT PROPERTIES OF
OLIGOMERS BASED ON PHENYLETHYLYENE UNITS LINKED TO
THIENO-ACENES: A DFT STUDY,
J. Phys. Chem. C 6922 (2011)
THEORETICAL STUDY OF THE EFFECT OF ALKYL AND ALKOXY LATERAL CHAINS ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF
π-CONJUGATED POLYMERS
CONSISTING OF PHENYLETHYNYL-1,3,4-THIADIAZOLE
,
J. Phys. Chem.
C 2865 (2011)
PREDICTING BINDING ENERGIES OF CDK6 INHIBITORS IN THE HIT TO LEAD PROCESS,
Theoretical Chemistry Accounts 807 (2011)
DOES THE NUMBER OF NITROGEN ATOMS HAVE AN INFLUENCE ON THE CONDUCTING PROPERTIES OF DIPHENYLAZINES? A DFT INSIGHT,
Chem. Phys. 51 (2011)
MOLECULAR CONDUCTIVITY SWITCHING OF TWO BENZENE RINGS UNDER ELECTRIC FIELD,
Appl. Phys. Lett. 262114-1 (2010)
MOLECULAR STRUCTURE, CONFORMATIONAL PREFERENCES AND VIBRATIONAL
ANALYSIS OF 2-HYDROXYSTYRENE: A COMPUTATIONAL AND SPECTROSCOPIC RESEARCH,
Chem. Phys. 62 (2010)
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,
J. Chem. Phys. 064901-1 2010
THEORETICAL STUDY OF BIS-(PHENYLETHYNYL)-THIENOACENES AS PRECURSORS OF MOLECULAR WIRES FOR MOLECULAR ELECTRONICS,
J. Phys. Chem. C 12325 (2010)
THE ROLE OF LINEAR ALKYL AND ALKOXY SIDE CHAINS IN THE MODULATION OF THE STRUCTURE AND ELECTRICAL PROPERTIES OF BITHIOPHENE AS A PRECURSOR OF P-TYPE CONDUCTOR MATERIALS,
Aust. J. Chem. 1297 (2010)
NEW INSIGHT INTO THE STRUCTURE, INTERNAL ROTATION BARRIER AND VIBRATIONAL ANALYSIS OF 2-FLUOROSTYRENE,
Chem. Phys. 94 (2009)
A QUANTUM MECHANICAL STUDY ON POLYMER FLEXIBILITY: EXTENDED MODEL FROM MONOMER TO TETRAMER OF 2-AND 4-BROMOSTYRENES,
Polymer 317 (2009)
THEORETICAL STUDY OF THE EFFECT OF ETHYNYL GROUP ON THE STRUCTURE AND ELECTRICAL PROPERTIES OF PHENYL-THIADIAZOLE SYSTEMS AS PRECURSORS OF ELECTRON-CONDUCTING MATERIALS,
J. Chem. Phys. 234907-1 (2009)
RECOGNITION AND DISCRIMINATION OF DNA QUADRUPLEXES BY ACRIDINE-PEPTIDE CONJUGATES,
Org. Biomol. Chem. 76 (2009)
PROTEIN-PROTEIN RECOGNITION AS A FIRST STEP TOWARDS THE INHIBITION OF XIAP AND SURVIVIN ANTI-APOPTOTIC PROTEINS,
J. Mol. Recognit. 190 (2008)
MOLECULAR STRUCTURE, VINYL ROTATION BARRIER, AND VIBRATIONAL DYNAMICS OF 2,6-DICHLOROSTYRENE. A THEORETICAL AND EXPERIMENTAL RESEARCH,
J. Phys. Chem. A, 6406 (2007)
THE MOLECULAR STRUCTURE AND VIBRATIONAL SPECTRUM OF 4-CHLOROSTYRENE,
J. Mol. Struct. 118 (2006)
EXPLORING THE RECOGNITION OF QUADRUPLEX DNA BY AN ENGINEERED CYS2-HIS2 ZINC FINGER PROTEIN,
Biochemistry 1393 (2006)
AN APPROACH TO THE STRUCTURE AND VIBRATIONAL ANALYSIS OF CIS- AND TRANS-3-CHLOROSTYRENE THROUGH IR/RAMAN AND INS SPECTROSCOPIES AND THEORETICAL AB INITIO/DFT CALCULATIONS,
PCCP 1133 (2004)
TETRAPEPTIDES INDUCE SELECTIVE RECOGNITION FOR G-QUADRUPLEXES WHEN CONJUGATED TO A DNA-BINDING PLATFORM,
Org. Biomol. Chem. 2925 (2004)
WEAK C-H...O AND C-H...π HYDROGEN BONDS IN CRYSTAL 1-INDANONE. AN STRUCTURAL AND SPECTROSCOPIC ANALYSIS,
J. Mol. Struct. 33 (2004)
THE MOLECULAR FORCE FIELD OF 4-FLUOROSTYRENE: AN INSIGHT INTO ITS VIBRATIONAL ANALYSIS USING INELASTIC NEUTRON SCATTERING, OPTICAL SPECTROSCOPIES (IR/RAMAN) AND THEORETICAL CALCULATIONS,
PCCP 1760 (2003)
THE VIBRATIONAL ANALYSIS OF STYRENE, REVISITED,
Chem. Phys. Lett. 255 (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,
PCCP 4890 (2002)
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