Works matching AU Monari, Antonio

Results: 73

Resolving the Structure of a Guanine Quadruplex in TMPRSS2 Messenger RNA by Circular Dichroism and Molecular Modeling.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 71, p. 1, doi. 10.1002/chem.202403572

By:

D'Anna, Luisa;
Froux, Aurane;
Rainot, Aurianne;
Spinello, Angelo;
Perricone, Ugo;
Barbault, Florent;
Grandemange, Stéphanie;
Barone, Giampaolo;
Terenzi, Alessio;
Monari, Antonio

Publication type:

Article

Interaction of the Immune System TIM-3 Protein with a Model Cellular Membrane Containing Phosphatidyl-Serine Lipids.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 22, p. 1, doi. 10.1002/chem.202304318

By:

Delova, Anastasiia;
Pasc, Andreea;
Monari, Antonio

Publication type:

Article

Electronic Effects in Phosphino‐Iminophosphorane Pd<sup>II</sup> Complexes upon Varying the N Substituent.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 5, p. 1, doi. 10.1002/chem.202303350

By:

Popovici, Ingrid;
Lognon, Elise;
Casaretto, Nicolas;
Monari, Antonio;
Auffrant, Audrey

Publication type:

Article

G‐Quadruplex Recognition by DARPIns through Epitope/Paratope Analogy**.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201824

By:

Miclot, Tom;
Bignon, Emmanuelle;
Terenzi, Alessio;
Grandemange, Stéphanie;
Barone, Giampaolo;
Monari, Antonio

Publication type:

Article

Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2555-6

By:

Mai, Sebastian;
Menger, Maximilian F. S. J.;
Marazzi, Marco;
Stolba, Dario L.;
Monari, Antonio;
González, Leticia

Publication type:

Article

Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2471-9

By:

Francés-Monerris, Antonio;
Gros, Philippe C.;
Pastore, Mariachiara;
Assfeld, Xavier;
Monari, Antonio

Publication type:

Article

The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study.

Published in:

Advances in Condensed Matter Physics, 2018, p. 1, doi. 10.1155/2018/9097045

By:

Cusinato, Lucy;
Evangelisti, Stefano;
Leininger, Thierry;
Monari, Antonio

Publication type:

Article

The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation.

Published in:

Advances in Condensed Matter Physics, 2015, v. 2015, p. 1, doi. 10.1155/2015/475890

By:

Chilkuri, Vijay Gopal;
Evangelisti, Stefano;
Leininger, Thierry;
Monari, Antonio

Publication type:

Article

Never Cared for What They Do: High Structural Stability of Guanine-Quadruplexes in the Presence of Strand-Break Damage.

Published in:

Molecules, 2022, v. 27, n. 10, p. 3256, doi. 10.3390/molecules27103256

By:

Miclot, Tom;
Hognon, Cécilia;
Bignon, Emmanuelle;
Terenzi, Alessio;
Grandemange, Stéphanie;
Barone, Giampaolo;
Monari, Antonio

Publication type:

Article

E / Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7379, doi. 10.3390/molecules26237379

By:

Marazzi, Marco;
García-Iriepa, Cristina;
Benitez-Martin, Carlos;
Najera, Francisco;
Monari, Antonio;
Sampedro, Diego

Publication type:

Article

Molecular Mechanisms Associated with Clustered Lesion-Induced Impairment of 8-oxoG Recognition by the Human Glycosylase OGG1.

Published in:

Molecules, 2021, v. 26, n. 21, p. 6465, doi. 10.3390/molecules26216465

By:

Jiang, Tao;
Monari, Antonio;
Dumont, Elise;
Bignon, Emmanuelle

Publication type:

Article

Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand.

Published in:

Molecules, 2021, v. 26, n. 13, p. 3986, doi. 10.3390/molecules26133986

By:

Hognon, Cécilia;
Monari, Antonio

Publication type:

Article

Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies.

Published in:

Molecules, 2021, v. 26, n. 6, p. 1500, doi. 10.3390/molecules26061500

By:

Castillo, Armando;
Ceballos, Paulina;
Santos, Pilar;
Cerón, Margarita;
Venkatesan, Perumal;
Pérez-Gutiérrez, Enrique;
Sosa-Rivadeneyra, Martha;
Thamotharan, Subbiah;
Siegler, Maxime A.;
Percino, María Judith;
Nogueira, Juan J.;
Martínez-Fernández, Lara;
Segarra-Marti, Javier;
Monari, Antonio

Publication type:

Article

Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties.

Published in:

Molecules, 2020, v. 25, n. 24, p. 5991, doi. 10.3390/molecules25245991

By:

Darari, Mohamed;
Francés-Monerris, Antonio;
Marekha, Bogdan;
Doudouh, Abdelatif;
Wenger, Emmanuel;
Monari, Antonio;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex.

Published in:

Molecules, 2020, v. 25, n. 13, p. 3084, doi. 10.3390/molecules25133084

By:

Diez-Cabanes, Valentin;
Prampolini, Giacomo;
Francés-Monerris, Antonio;
Monari, Antonio;
Pastore, Mariachiara;
Marchetti, Fabio

Publication type:

Article

QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra.

Published in:

Molecules, 2019, v. 24, n. 9, p. 1720, doi. 10.3390/molecules24091720

By:

Wiebeler, Christian;
Schapiro, Igor;
Monari, Antonio;
Dumont, Elise;
Marazzi, Marco

Publication type:

Article

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †.

Published in:

Molecules, 2019, v. 24, n. 9, p. 1653, doi. 10.3390/molecules24091653

By:

de la Lande, Aurélien;
Alvarez-Ibarra, Aurelio;
Hasnaoui, Karim;
Cailliez, Fabien;
Wu, Xiaojing;
Mineva, Tzonka;
Cuny, Jérôme;
Calaminici, Patrizia;
López-Sosa, Luis;
Geudtner, Gerald;
Navizet, Isabelle;
Garcia Iriepa, Cristina;
Salahub, Dennis R.;
Köster, Andreas M.;
Monari, Antonio

Publication type:

Article

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

Published in:

Molecules, 2018, v. 23, n. 2, p. 228, doi. 10.3390/molecules23020228

By:

Zhang, Hong;
Gattuso, Hugo;
Dumont, Elise;
Cai, Wensheng;
Monari, Antonio;
Chipot, Christophe;
Dehez, François

Publication type:

Article

Effect of Microhydration in Tuning the Photophysical Behavior of a Luminescent DNA Probe Revealed by Non‐Adiabatic Dynamics.

Published in:

ChemPhotoChem, 2024, v. 8, n. 9, p. 1, doi. 10.1002/cptc.202400078

By:

Lognon, Elise;
Burger, Alain;
Dumont, Elise;
Monari, Antonio

Publication type:

Article

Photophysical Properties of Boron‐Based Chromophores as Effective Moieties in TADF Devices: A Computational Study**.

Published in:

ChemPhotoChem, 2023, v. 7, n. 12, p. 1, doi. 10.1002/cptc.202300147

By:

Ulukan, Pelin;
Monari, Antonio;
Catak, Saron

Publication type:

Article

Triggering Tautomerization of Curcumin by Confinement into Liposomes.

Published in:

ChemPhotoChem, 2019, v. 3, n. 10, p. 1034, doi. 10.1002/cptc.201900159

By:

Girardon, Maxime;
Parant, Stéphane;
Monari, Antonio;
Dehez, François;
Chipot, Christophe;
Rogalska, Ewa;
Canilho, Nadia;
Pasc, Andreea

Publication type:

Article

Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 666, doi. 10.1002/cptc.201900100

By:

Francés‐Monerris, Antonio;
Gros, Philippe C.;
Assfeld, Xavier;
Monari, Antonio;
Pastore, Mariachiara

Publication type:

Article

Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways.

Published in:

ChemPlusChem, 2021, v. 86, n. 10, p. 1426, doi. 10.1002/cplu.202100323

By:

Semmeq, Abderrahmane;
Badawi, Michael;
Dziurla, Marie‐Antoinette;
Ouaskit, Said;
Monari, Antonio

Publication type:

Article

Front Cover: Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions (ChemPhysChem 7/2022).

Published in:

ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202200171

By:

Cebrián, Cristina;
Pastore, Mariachiara;
Monari, Antonio;
Assfeld, Xavier;
Gros, Philippe C.;
Haacke, Stefan

Publication type:

Article

Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions.

Published in:

ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202100659

By:

Cebrián, Cristina;
Pastore, Mariachiara;
Monari, Antonio;
Assfeld, Xavier;
Gros, Philippe C.;
Haacke, Stefan

Publication type:

Article

NHC-Based Iron Sensitizers for DSSCs.

Published in:

Inorganics, 2018, v. 6, n. 2, p. 63, doi. 10.3390/inorganics6020063

By:

Duchanois, Thibaut;
Liu, Li;
Pastore, Mariachiara;
Monari, Antonio;
Cebrián, Cristina;
Trolez, Yann;
Darari, Mohamed;
Magra, Kevin;
Francés-Monerris, Antonio;
Domenichini, Edoardo;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Environmentally sensitive fluorescence of the topical retinoid adapalene.

Published in:

Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1438751

By:

Soler-Orenes, Juan A.;
Monari, Antonio;
Miranda, Miguel A.;
Hernάndez-Gil, Javier;
Lhiaubet-Vallet, Virginie;
Correa, Rodrigo Jose;
Pedzinski, Tomasz

Publication type:

Article

In silico drug discovery of IKK-β inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 2, p. 886, doi. 10.1080/07391102.2020.1819878

By:

Hammoudi, Nour-El-Houda;
Benguerba, Yacine;
Attoui, Ayoub;
Hognon, Cecilia;
Lemaoui, Tarek;
Sobhi, Widad;
Benaicha, Mohamed;
Badawi, Michael;
Monari, Antonio

Publication type:

Article

The Behavior of Triplet Thymine in a Model B‐DNA Strand. Energetics and Spin Density Localization Revealed by ab initio Molecular Dynamics Simulations<sup>†</sup>*.

Published in:

Photochemistry & Photobiology, 2022, v. 98, n. 3, p. 633, doi. 10.1111/php.13549

By:

Allahkaram, Laleh;
Monari, Antonio;
Dumont, Elise

Publication type:

Article

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open.

Published in:

Photochemistry & Photobiology, 2015, v. 91, n. 2, p. 323, doi. 10.1111/php.12395

By:

Huix‐Rotllant, Miquel;
Dumont, Elise;
Ferré, Nicolas;
Monari, Antonio

Publication type:

Article

Understanding the Interactions of Guanine Quadruplexes with Peptides as Novel Strategies for Diagnosis or Tuning Biological Functions.

Published in:

ChemBioChem, 2023, v. 24, n. 6, p. 1, doi. 10.1002/cbic.202200624

By:

Miclot, Tom;
Froux, Aurane;
D'Anna, Luisa;
Bignon, Emmanuelle;
Grandemange, Stéphanie;
Barone, Giampaolo;
Monari, Antonio;
Terenzi, Alessio

Publication type:

Article

An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties.

Published in:

European Journal of Inorganic Chemistry, 2015, v. 2015, n. 14, p. 2469, doi. 10.1002/ejic.201500142

By:

Duchanois, Thibaut;
Etienne, Thibaud;
Cebrián, Cristina;
Liu, Li;
Monari, Antonio;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties.

Published in:

European Journal of Inorganic Chemistry, 2014, v. 2014, n. 23, p. 3747, doi. 10.1002/ejic.201402356

By:

Duchanois, Thibaut;
Etienne, Thibaud;
Beley, Marc;
Assfeld, Xavier;
Perpète, Eric A.;
Monari, Antonio;
Gros, Philippe C.

Publication type:

Article

Conical intersection properties unraveled by the position spread tensor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2377-y

By:

Segalina, Alekos;
Francés-Monerris, Antonio;
Pastore, Mariachiara;
Leininger, Thierry;
Evangelisti, Stefano;
Monari, Antonio

Publication type:

Article

Probing optical properties of thiophene derivatives for two-photon absorption.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2094-y

By:

Sengul, Ozlem;
Boydas, Esma;
Pastore, Mariachiara;
Sharmouk, Walid;
Gros, Philippe;
Catak, Saron;
Monari, Antonio

Publication type:

Article

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1866-0

By:

Etienne, Thibaud;
Gattuso, Hugo;
Michaux, Catherine;
Monari, Antonio;
Assfeld, Xavier;
Perpète, Eric A.

Publication type:

Article

Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1814-z

By:

Marazzi, Marco;
Gattuso, Hugo;
Monari, Antonio

Publication type:

Article

Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1640-8

By:

Gattuso, Hugo;
Assfeld, Xavier;
Monari, Antonio

Publication type:

Article

Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1221-z

By:

Monari, Antonio;
Very, Thibaut;
Rivail, Jean-Louis;
Assfeld, Xavier

Publication type:

Article

Electron localizability and polarizability in tight-binding graphene nanostructures.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 3/4, p. 257, doi. 10.1007/s00214-009-0700-3

By:

Evangelisti, Stefano;
Bendazzoli, Gian Luigi;
Monari, Antonio

Publication type:

Article

Computational Chemistry. By Jeremy Harvey. Oxford University Press, 2018. Pp. 152. Price GBP 19.99 (paperback). ISBN 9780198755500.

Published in:

2018

By:

Monari, Antonio

Publication type:

Book Review

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 8, p. 611, doi. 10.1002/jcc.23492

By:

Rossi, Elda;
Evangelisti, Stefano;
Laganà, Antonio;
Monari, Antonio;
Rampino, Sergio;
Verdicchio, Marco;
Baldridge, Kim K.;
Bendazzoli, Gian Luigi;
Borini, Stefano;
Cimiraglia, Renzo;
Angeli, Celestino;
Kallay, Peter;
Lüthi, Hans P.;
Ruud, Kenneth;
Sanchez‐Marin, José;
Scemama, Anthony;
Szalay, Peter G.;
Tajti, Attila

Publication type:

Article

Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 3, p. 2517, doi. 10.3390/ijms24032517

By:

Hognon, Cécilia;
Bignon, Emmanuelle;
Monari, Antonio;
Marazzi, Marco;
Garcia-Iriepa, Cristina

Publication type:

Article

Targeting G-quadruplexes with Organic Dyes: Chelerythrine–DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy.

Published in:

Antioxidants, 2019, v. 8, n. 10, p. 472, doi. 10.3390/antiox8100472

By:

Terenzi, Alessio;
Gattuso, Hugo;
Spinello, Angelo;
Keppler, Bernhard K.;
Chipot, Christophe;
Dehez, François;
Barone, Giampaolo;
Monari, Antonio

Publication type:

Article

Human DNA Telomeres in Presence of Oxidative Lesions: The Crucial Role of Electrostatic Interactions on the Stability of Guanine Quadruplexes.

Published in:

Antioxidants, 2019, v. 8, n. 9, p. 337, doi. 10.3390/antiox8090337

By:

Hognon, Cecilia;
Gebus, Adrien;
Barone, Giampaolo;
Monari, Antonio

Publication type:

Article

NHC-Based Iron Sensitizers for DSSCs.

Published in:

Agriculture; Basel, 2018, v. 8, n. 5, p. 63, doi. 10.3390/inorganics6020063

By:

Duchanois, Thibaut;
Liu, Li;
Pastore, Mariachiara;
Monari, Antonio;
Cebrián, Cristina;
Trolez, Yann;
Darari, Mohamed;
Magra, Kevin;
Francés-Monerris, Antonio;
Domenichini, Edoardo;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction.

Published in:

Nucleic Acids Research, 2022, v. 50, n. 13, p. 7680, doi. 10.1093/nar/gkac563

By:

Banneville, Anne-Sophie;
Bouthier de la Tour, Claire;
De Bonis, Salvatore;
Hognon, Cécilia;
Colletier, Jacques-Philippe;
Teulon, Jean-Marie;
Le Roy, Aline;
Pellequer, Jean-Luc;
Monari, Antonio;
Dehez, François;
Confalonieri, Fabrice;
Servant, Pascale;
Timmins, Joanna

Publication type:

Article

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates.

Published in:

Nucleic Acids Research, 2017, v. 45, n. 7, p. 3654, doi. 10.1093/nar/gkx148

By:

Dehez, François;
Gattuso, Hugo;
Bignon, Emmanuelle;
Morell, Christophe;
Dumont, Elise;
Monari, Antonio

Publication type:

Article

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion.

Published in:

Nucleic Acids Research, 2016, v. 44, n. 18, p. 8588, doi. 10.1093/nar/gkw773

By:

Bignon, Emmanuelle;
Gattuso, Hugo;
Morell, Christophe;
Dehez, François;
Georgakilas, Alexandros G.;
Monari, Antonio;
Dumont, Elise

Publication type:

Article

Probing the reactivity of singlet oxygen with purines.

Published in:

Nucleic Acids Research, 2016, v. 44, n. 1, p. 56, doi. 10.1093/nar/gkv1364

By:

Dumont, Elise;
Grüber, Raymond;
Bignon, Emmanuelle;
Morell, Christophe;
Moreau, Yohann;
Monari, Antonio;
Ravanat, Jean-Luc

Publication type:

Article