JOSÉ MANUEL
GRANADINO ROLDÁN
TITULAR DE UNIVERSIDAD
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Universidad de Castilla-La Mancha
Ciudad Real, EspañaPublicaciones en colaboración con investigadores/as de Universidad de Castilla-La Mancha (14)
2022
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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
2018
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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
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Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties
Journal of Physical Chemistry C, Vol. 122, Núm. 22, pp. 12002-12014
2017
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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
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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
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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
2015
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Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?
Journal of Physical Chemistry C, Vol. 119, Núm. 33, pp. 18945-18955
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DFT study of the ambipolar character of polymers on the basis of s-tetrazine and aryl rings
Journal of Physical Chemistry C, Vol. 119, Núm. 9, pp. 4588-4599
2014
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Electronic structure and charge transport properties of a series of 3,6-(diphenyl)-s-tetrazine derivatives: Are they suitable candidates for molecular electronics?
Journal of Physical Chemistry C, Vol. 118, Núm. 46, pp. 26427-26439
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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
Journal of Molecular Graphics and Modelling, Vol. 50, pp. 142-151
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Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT study
Journal of Chemical Physics, Vol. 140, Núm. 4
2013
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A tuned LRC-DFT design of ambipolar diketopyrrolopyrrole-containing quinoidal molecules interesting for molecular electronics
Journal of Chemical Theory and Computation, Vol. 9, Núm. 6, pp. 2591-2601
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Crystal structure and charge transport properties of poly(arylene- ethynylene) derivatives: A DFT approach
Journal of Chemical Physics, Vol. 138, Núm. 15
2012
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Kinetic and mechanistic study of the atmospheric reaction of MBO331 with Cl atoms
Molecular Physics, Vol. 110, Núm. 23, pp. 2941-2950