Light-controlled assembly and disassembly of cyclodextrin-bisazobenzene supramolecular complexes

Authors: Fernández-Clavero, Carlos ^a, Rivero-Barbarroja, Gonzalo ^b, Carmona, Thais ^a, García-Iriepa, Cristina ^a, Marcelo, Gema ^a, Tros de Ilarduya, Conchita ^c, Ortiz Mellet, Carmen ^b, García Fernández, José M. ^d, Benito, Juan M. ^{d, ⁎}, Mendicuti, Francisco ^{a, ⁎}

Source: In European Polymer Journal 16 April 2025 229

Reversible Light-Induced Dimerization of Secondary Face Azobenzene-Functionalized β-Cyclodextrin Derivatives

Authors: Rivero-Barbarroja, Gonzalo, Fernández-Clavero, Carlos, García-Iriepa, Cristina, Marcelo, Gema, Padilla-Pérez, M. Carmen, Neva, Tania, Benito, Juan M., Maisonneuve, Stéphane, Mellet, Carmen Ortiz, Xie, Juan

Source: Journal of organic chemistry. 88(13):8674-8689

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633228289&indx=1&recIds=ETOCRN633228289

Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogueElectronic supplementary information (ESI) available: Details on LVC theory, QMD-FF parameterization, 5, 5-CprOxyLH QMD-FF parameters, and MD simulations and characterization of the first four excited states. See DOI: https://doi.org/10.1039/d2cp05701h

Authors: Cerezo, Javier, García-Iriepa, Cristina, Santoro, Fabrizio, Navizet, Isabelle, Prampolini, Giacomo

Source: Physical chemistry chemical physics. 25(6):5007-5020

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178332911.0x000001&indx=1&recIds=ETOCvdc_100178332911.0x000001

Deciphering the Luminescence Spectral Shape of an Oxyluciferin Analogue through a Mixed Quantum-Classical Approach.

Authors: Moumene, Houda, Prampolini, Giacomo, García-Iriepa, Cristina, Cerezo, Javier, Navizet, Isabelle, Santoro, Fabrizio

Source: Journal of Physical Chemistry B; 3/20/2025, Vol. 129 Issue 11, p2829-2844, 16p

Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infectionElectronic supplementary information (ESI) available: Time series of the RMSD values for all trajectories; evolution of the distances between the centers of mass of ivermectin and ACE2 PD, while in contact with viral RBD; interacting poses for the interaction of ivermectin with proteases and SUD; figures identifying the amino acids involved in the stabilizing interactions with the proteases; docking details and re-docking study. See DOI: 10.1039/d1cp02967c

Authors: Francés-Monerris, Antonio, García-Iriepa, Cristina, Iriepa, Isabel, Hognon, Cécilia, Miclot, Tom, Barone, Giampaolo, Monari, Antonio, Marazzi, Marco

Source: Physical chemistry chemical physics. 23(40):22957-22971

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100132377219.0x000001&indx=1&recIds=ETOCvdc_100132377219.0x000001

Π‐Bridge Substitution in DASAs: The Subtle Equilibrium between Photochemical Improvements and Thermal Control**

Authors: Martínez‐López, David, Santamaría‐Aranda, Eduardo, Marazzi, Marco, García‐Iriepa, Cristina, Sampedro, Diego

Source: Chemistry. 27(13):4420-4429

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100115855826.0x000001&indx=1&recIds=ETOCvdc_100115855826.0x000001

Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

Authors: Francés-Monerris, Antonio, Hognon, Cécilia, Miclot, Tom, García-Iriepa, Cristina, Iriepa, Isabel, Terenzi, Alessio, Grandemange, Stéphanie, Barone, Giampaolo, Marazzi, Marco, Monari, Antonio

Source: Journal of proteome research. 19(11):4291-4315

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN625308729&indx=1&recIds=ETOCRN625308729

Light emission colour modulation study of oxyluciferin synthetic analogues via QM and QM/MM approachesElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp04687a

Authors: Zemmouche, Madjid, García-Iriepa, Cristina, Navizet, Isabelle

Source: Physical chemistry chemical physics. 22(1):82-91

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Design and Synthesis of Metronidazole‐Based Photoswitches With Potential Biological Applications

Authors: Martínez‐López, David, García‐Iriepa, Cristina, Piñeiro‐Hermida, Sergio, López, Icíar P., Fernández‐Martínez, Diana, Alfaro‐Arnedo, Elvira, Pichel, José G., Campos, Pedro J., Sampedro, Diego

Source: ChemPhotoChem. 3(6):425-430

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100084019428.0x000001&indx=1&recIds=ETOCvdc_100084019428.0x000001

The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferinElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07352j

Authors: García-Iriepa, Cristina, Zemmouche, Madjid, Ponce-Vargas, Miguel, Navizet, Isabelle

Source: Physical chemistry chemical physics. 21(8):4613-4623

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100076633827.0x000001&indx=1&recIds=ETOCvdc_100076633827.0x000001

From Light Absorption to Cyclization: Structure and Solvent Effects in Donor‐Acceptor Stenhouse Adducts

Authors: García‐Iriepa, Cristina, Marazzi, Marco, Sampedro, Diego

Source: ChemPhotoChem. 3(9):866-873

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PH‐Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate

Authors: Manuel de Almeida Barbosa, Nuno, Zemmouche, Madjid, Gosset, Pauline, García‐Iriepa, Cristina, Ledentu, Vincent, Navizet, Isabelle, Didier, Pascal, Ferré, Nicolas

Source: ChemPhotoChem. 3(12):1219-1230

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100094308607.0x000001&indx=1&recIds=ETOCvdc_100094308607.0x000001

Tetrahydropyranodiquinolin-8-amines as new, non hepatotoxic, antioxidant, and acetylcholinesterase inhibitors for Alzheimer's disease therapy

Authors: Dgachi, Youssef, Sokolov, Olga, Luzet, Vincent, Godyń, Justyna, Panek, Dawid, Bonet, Alexandre, Martin, Hélène, Iriepa, Isabel, Moraleda, Ignacio, García-Iriepa, Cristina, Janockova, Jana, Richert, Lysiane, Soukup, Ondrej, Malawska, Barbara, Chabchoub, Fakher, Marco-Contelles, José, Ismaili, Lhassane

Source: In European Journal of Medicinal Chemistry 27 January 2017 126:576-589

Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water

Authors: García-Iriepa, Cristina, Gosset, Pauline, Berraud-Pache, Romain, Zemmouche, Madjid, Taupier, Grégory, Dorkenoo, Kokou Dodzi, Didier, Pascal, Léonard, Jérémie, Ferré, Nicolas, Navizet, Isabelle

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(4):2117-2126

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632714144&indx=1&recIds=ETOCRN632714144

Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect

Authors: Jodra, Alejandro, Marazzi, Marco, Frutos, Luis Manuel, García-Iriepa, Cristina

Source: Journal of Chemical Theory and Computation; May 2024, Vol. 20 Issue: 10 p4239-4253, 15p

Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations

Authors: Gattuso, Hugo, García-Iriepa, Cristina, Sampedro, Diego, Monari, Antonio, Marazzi, Marco

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(7):3290-3296

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Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

Authors: Fernández-González, Miguel Ángel, Rivero, Daniel, García-Iriepa, Cristina, Sampedro, Diego, Frutos, Luis Manuel

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(2):727-736

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Mechanism and Scope of Phosphinidene Transfer from Dibenzo-7-phosphanorbornadiene Compounds

Authors: Transue, Wesley J., Velian, Alexandra, Nava, Matthew, García-Iriepa, Cristina, Temprado, Manuel, Cummins, Christopher C.

Source: Journal of the American Chemical Society. 139(31):10822-10831

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN612480757&indx=1&recIds=ETOCRN612480757

Chapter 1 - Introduction to molecular photophysics

Authors: Jodra, Alejandro, Frutos, Luis Manuel, García-Iriepa, Cristina, Marazzi, Marco

Source: In Theoretical and Computational Photochemistry 2023:3-49

Chapter 2 - Theoretical grounds in molecular photochemistry

Authors: Jodra, Alejandro, García-Iriepa, Cristina, Marazzi, Marco

Source: In Theoretical and Computational Photochemistry 2023:51-66