DNA as a training platform for photodynamic processes in soft materials

Risultati finali

Open-source code for the simulation of pump-probe and 2D electron spectra from quantum-dynamics.
Introduction Week: DNA fundamentals

Introduction Week: DNA fundamentals.

First Annual LightDyNAmics Week

3 annual LightDyNAmics Weeks. Due Dates M14, M26 and M38All beneficiaries are responsible

Day of Light and Matter
Technology Training Camps

Technology Training Camps, due in M18 and M22. Lead Beneficiaries UNIVIE and POLIMI

15 PhD theses (full drafts)

15 PhD theses (full drafts)All host insitutions are the main responsibles for this deliverable.

LightDyNAmics Lab Experience
Website

Outreach Plan
Progress report 2
Supervisory and External Advisory Boards established
Min. 30 manuscripts submitted to peer-reviewed journals

Min 30 manuscripts submitted to peerreviewed journals

Progress report 1

Progress Report 1

Pubblicazioni

Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene.

Autori: Flavia Aleotti; Daniel Aranda; Martha Yaghoubi Jouybari; Marco Garavelli; Artur Nenov; Fabrizio Santoro
Pubblicato in: The Journal of Chemical Physics, Numero Numero 154. art. 104106, 2021, ISSN 1551-7616
Editore: AIP Publishing
DOI: 10.1063/5.0044693

Deprotonation Dynamics of Guanine Radical Cations

Autori: Evangelos Balanikas, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Pubblicato in: Photochemistry and Photobiology, Numero Volume 98/ issue 3, 2021, Pagina/e 523-531, ISSN 1467-6281
Editore: Wiley Online Library
DOI: 10.1111/php.13540

Analysis of an Active Deformylation Mechanism of 5-Formyl-deoxycytidine (fdC) in Stem Cells

Autori: M. Sc. Alexander Schön, Ewelina Kaminska, M. Sc. Florian Schelter, M. Sc. Eveliina Ponkkonen, M. Sc. Eva Korytiaková, Dr. Sarah Schiffers, Prof. Dr. Thomas Carell
Pubblicato in: Angewandte Chemie - International Edition, Numero Volume 59/ issue 14, 2020, Pagina/e 5591-5594, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202100271

Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States.

Autori: Haritha Asha; James A. Green; Lara Martínez-Fernández; Luciana Esposito; Roberto Improta
Pubblicato in: Molecules Volume 26/ Numero 16, Numero 13, 2021, ISSN 2078-2489
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26164789

Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives

Autori: Fabrizio Santoro; James A. Green; Lara Martínez-Fernández; Javier Cerezo; Roberto Improta
Pubblicato in: Physical Chemistry Chemical Physics, Numero Volume 23, 2021, Pagina/e 8181-8199, ISSN 1463-9084
Editore: Royal Society of Chemistry
DOI: 10.1039/d0cp05907b

Unified Description of Ultrafast Excited State Decay Processes in Epigenetic Deoxycytidine Derivatives

Autori: Piotr Kabacinski; Marco Romanelli; Eveliina Ponkkonen; Vishal K. Jaiswal; Thomas Carell; Marco Garavelli; Giulio Cerullo; Irene Conti
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 12/45, 2021, Pagina/e 11070–11077, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c02909

Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study.

Autori: Martha Yaghoubi Jouybari; Yanli Liu; Roberto Improta; Fabrizio Santoro
Pubblicato in: Journal of chemical theory and computation, Numero 6, 2020, Pagina/e 3646–3652, ISSN 1520-5215
Editore: ASC Publications
DOI: 10.1021/acs.jctc.0c00455

Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations, and NMR Experiments

Autori: Zhengyue Zhang, Jennifer Vögele, Klaudia Mráziková, Holger Kruse, Xiaohui Cang, Jens Wöhnert, Miroslav Krepl, Jiří Šponer
Pubblicato in: The Journal of Physical Chemistry B, Numero Volume 125 / issue 3, 2021, Pagina/e 825–840, ISSN 1520-5207
Editore: ACS Publications
DOI: 10.1021/acs.jpcb.0c10192

Electron Holes in G-Quadruplexes: The Role of Adenine Ending Groups

Autori: Evangelos Balanikas; Lara Martinez-Fernandez; Gérard Baldacchino; Dimitra Markovitsi
Pubblicato in: International Journal of Molecular Sciences, Numero 4, 2021, ISSN 1422-0067
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms222413436

Ultrafast Dynamics of the Isolated Adenosine-5'-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging.

Autori: Maria Elena Castellani; Davide Avagliano; Jan R. R. Verlet
Pubblicato in: The Journal of Physical Chemistry A, Numero Volu8me 125/ issue 17, 2021, Pagina/e 3646–3652, ISSN 1520-5215
Editore: ACS Publications
DOI: 10.1021/acs.jpca.1c01646

Site-Specific Photo-oxidation of the Isolated Adenosine-5'-triphosphate Dianion Determined by Photoelectron Imaging.

Autori: Maria Elena Castellani; Davide Avagliano; Leticia González; Jan R. R. Verlet
Pubblicato in: The journal of physical chemistry letters, Numero 25, 2020, Pagina/e 8195-8201, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02089

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach.

Autori: Davide Avagliano; Matteo Bonfanti; Marco Garavelli; Leticia González
Pubblicato in: Journal of Chemical Theory and Computation, Numero Volume 17 / issue 8, 2021, Pagina/e 4639–4647, ISSN 1549-9626
Editore: ACS Publications
DOI: 10.1021/acs.jctc.1c00318

The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization.

Autori: Evangelos Balanikas; Lara Martínez-Fernández; Roberto Improta; Peter Podbevšek; Gérard Baldacchino; Dimitra Markovitsi
Pubblicato in: Journal of Physical Chemistry Letters, Numero 12/34, 2021, Pagina/e 8309-8313, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01846

Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases.

Autori: James A. Green; Haritha Asha; Fabrizio Santoro; Roberto Improta
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17/1, 2020, Pagina/e 405–415, ISSN 1549-9626
Editore: ASC Publications
DOI: 10.1021/acs.jctc.0c01100

Direct and Base Excision Repair-Mediated Regulation of a GC-Rich cis-Element in Response to 5-Formylcytosine and 5-Carboxycytosine

Autori: Nadine Müller, Eveliina Ponkkonen, Thomas Carell, Andriy Khobta
Pubblicato in: International Journal of Molecular Sciences, Numero 22, 2021, Pagina/e 11025, ISSN 1422-0067
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms222011025

Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics.

Autori: Davide Avagliano; Sara Tkaczyk; Pedro A. Sánchez-Murcia; Leticia González
Pubblicato in: The Journal of Physical Chemistry Letters, Numero Volume 11 / issue 23, 2020, Pagina/e 10212–10218, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c03070

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

Autori: Rocío Borrego-Varillas; Artur Nenov; Piotr Kabaciński; Irene Conti; Lucia Ganzer; Aurelio Oriana; Vishal Kumar Jaiswal; Ines Delfino; Oliver Weingart; Cristian Manzoni; Ivan Rivalta; Marco Garavelli; Giulio Cerullo
Pubblicato in: Nature Communications, Numero 12, 2021, Pagina/e 7285 (2021), ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-021-27535-7

The Ultrafast Quantum Dynamics of Photoexcited Adenine–Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model

Autori: Martha Yaghoubi Jouybari, James A. Green, Roberto Improta, and Fabrizio Santoro
Pubblicato in: The Journal of Physical Chemistry A, Numero Volume 125/ issue 40, 2021, Pagina/e 8912–8924, ISSN 1520-5215
Editore: ASC Publications
DOI: 10.1021/acs.jpca.1c08132

Guanine Radicals Induced in DNA by Low-Energy Photoionization

Autori: Evangelos Balanikas; Akos Banyasz; Thierry Douki; Gérard Baldacchino; Dimitra Markovitsi
Pubblicato in: "Accounts of Chemical Research, American Chemical Society, In press, 11 (8), pp.1305 - 1309. ⟨10.1021/acs.accounts.0c00245⟩", Numero Volume 53/ issue 8, 2020, Pagina/e 1305 - 1309, ISSN 1520-4898
Editore: ACS Publications
DOI: 10.1021/acs.accounts.0c00245

Fluorescence of bimolecular guanine quadruplexes: from femtoseconds to nanoseconds

Autori: Evangelos Balanikas, Thomas Gustavsson, Dimitra Markovitsi
Pubblicato in: The Journal of Physical Chemistry B, 2022, ISSN 1520-5207
Editore: ACS Publications
DOI: 10.1021/acs.jpcb.2c07647

Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States

Autori: Pascal Heim, Sebastian Mai, Bernhard Thaler, Stefan Cesnik, Davide Avagliano, Dimitra Bella-Velidou, Wolfgang E. Ernst, Leticia González, Markus Koch
Pubblicato in: The Journal of Physical Chemistry Letters, Numero Volume 11/ issue 4, 2020, Pagina/e 1443–1449, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03462

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods.

Autori: Daniil A. Fedotov; Alexander C. Paul; Paolo Posocco; Fabrizio Santoro; Marco Garavelli; Henrik Koch; Sonia Coriani; Sonia Coriani; Roberto Improta
Pubblicato in: Journal of Chemical Theory and Computation, Numero Volume 7 / issue 3, 2021, Pagina/e 1638–1652, ISSN 1549-9626
Editore: ACS Publishing
DOI: 10.1021/acs.jctc.0c01150

The Absorption Spectrum of Guanine Based Radicals: a Comparative Computational Analysis

Autori: Lara Martínez Fernández, Javier Cerezo, Haritha Asha, Fabrizio Santoro, Sonia Coriani, Roberto Improta
Pubblicato in: ChemPhotoChem, Numero 3/9, 2019, Pagina/e 846-855, ISSN 2367-0932
Editore: European Chemical Societies Publishing
DOI: 10.1002/cptc.201900107

Radicals Generated in Tetramolecular Guanine Quadruplexes by Photoionization: Spectral and Dynamical Features

Autori: Akos Banyasz, Evangelos Balanikas, Lara Martinez-Fernandez, Gérard Baldacchino, Thierry Douki, Roberto Improta, Dimitra Markovitsi
Pubblicato in: The Journal of Physical Chemistry B, Numero 123/23, 2019, Pagina/e 4950-4957, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.9b02637

Potassium Ions Enhance Guanine Radical Generation upon Absorption of Low-Energy Photons by G-Quadruplexes and Modify Their Reactivity

Autori: Behnaz Behmand, Evangelos Balanikas, Lara Martinez-Fernandez, Roberto Improta, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 11/4, 2020, Pagina/e 1305-1309, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03667

Populations and Dynamics of Guanine Radicals in DNA strands—Direct versus Indirect Generation

Autori: Evangelos Balanikas, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Pubblicato in: Molecules, Numero 24/13, 2019, Pagina/e 2347, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules24132347

Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA

Autori: Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/32, 2019, Pagina/e 17971-17977, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp03398j

A Click‐Chemistry‐Based Enrichable Crosslinker for Structural and Protein Interaction Analysis by Mass Spectrometry

Autori: Michael Stadlmeier, Leander Simon Runtsch, Filipp Streshnev, Martin Wühr, Thomas Carell
Pubblicato in: ChemBioChem, Numero 21/1-2, 2019, Pagina/e 103-107, ISSN 1439-4227
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/cbic.201900611

On the stability of a dipole-bound state in the presence of a molecule

Autori: Maria Elena Castellani, Cate S. Anstöter, Jan R. R. Verlet
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/44, 2019, Pagina/e 24286-24290, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp04942h

DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics

Autori: Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/17, 2019, Pagina/e 8614-8618, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp07508e

A DNA-Based Biosensor Assay for the Kinetic Characterization of Ion-Dependent Aptamer Folding and Protein Binding

Autori: Irene Ponzo, Friederike M. Möller, Herwin Daub, Nena Matscheko
Pubblicato in: Molecules, Numero 24/16, 2019, Pagina/e 2877, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules24162877

Guanine Radicals Generated in Telomeric G-Quadruplexes by Direct Absorption of Low-Energy UV Photons: Effect of Potassium Ions

Autori: Evangelos Balanikas, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Pubblicato in: Molecules, Numero 25/9, 2020, Pagina/e 2094, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25092094

Analysis of an Active Deformylation Mechanism of 5‐Formyl‐deoxycytidine (fdC) in Stem Cells

Autori: Alexander Schön, Ewelina Kaminska, Florian Schelter, Eveliina Ponkkonen, Eva Korytiaková, Sarah Schiffers, Thomas Carell
Pubblicato in: Angewandte Chemie International Edition, Numero 59/14, 2020, Pagina/e 5591-5594, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202000414

Spiropyran meets guanine quadruplexes: Isomerization mechanism and DNA binding modes of quinolizidine‐substituted spiropyran probes

Autori: Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González
Pubblicato in: Chemistry – A European Journal, 2020, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202001586

Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

Autori: Artur Nenov, Irene Conti, Rocio Borrego-Varillas, Giulio Cerullo, Marco Garavelli
Pubblicato in: Chemical Physics, Numero 515, 2018, Pagina/e 643-653, ISSN 0301-0104
Editore: Elsevier BV
DOI: 10.1016/j.chemphys.2018.07.025

Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing

Autori: Rocío Borrego-Varillas, Danielle C. Teles-Ferreira, Artur Nenov, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Ana Maria de Paula, Giulio Cerullo
Pubblicato in: Journal of the American Chemical Society, Numero 140/47, 2018, Pagina/e 16087-16093, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.8b07057

Vibrations of the guanine–cytosine pair in chloroform: an anharmonic computational study

Autori: James A. Green, Roberto Improta
Pubblicato in: Physical Chemistry Chemical Physics, Numero 22/10, 2020, Pagina/e 5509-5522, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp06373k

Exciton Trapping Dynamics in DNA Multimers

Autori: Rocio Borrego-Varillas, Giulio Cerullo, Dimitra Markovitsi
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 10/7, 2019, Pagina/e 1639-1643, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00450

Triplet‐Induced Lesion Formation at CpT and TpC Sites in DNA

Autori: Julia Gontcharov, Lizhe Liu, Bert M. Pilles, Thomas Carell, Wolfgang J. Schreier, Wolfgang Zinth
Pubblicato in: Chemistry – A European Journal, Numero 25/66, 2019, Pagina/e 15164-15172, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201903573

Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two‐Dimensional Electronic Spectroscopy

Autori: Francesco Segatta, Itay Gdor, Julien Réhault, Simone Taioli, Noga Friedman, Mordechai Sheves, Ivan Rivalta, Sanford Ruhman, Giulio Cerullo, Marco Garavelli
Pubblicato in: Chemistry – A European Journal, Numero 24/46, 2018, Pagina/e 12084-12092, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201803525

Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules

Autori: R. Borrego-Varillas, A. Nenov, L. Ganzer, A. Oriana, C. Manzoni, A. Tolomelli, I. Rivalta, S. Mukamel, M. Garavelli, G. Cerullo
Pubblicato in: Chemical Science, Numero 10/43, 2019, Pagina/e 9907-9921, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/c9sc03871j

Synthesis of galactosyl‐queuosine and distribution of hypermodified Q‐nucleosides in mouse tissues

Autori: Peter Thumbs; Timm T. Ensfelder; Markus Hillmeier; Mirko Wagner; Matthias Heiss; Constanze Scheel; Alexander Schön; Markus Müller; Stylianos Michalakis; Stefanie Kellner; Thomas Carell
Pubblicato in: Angewandte Chemie (International Ed. in English), Numero Volume 59 / Numero 30, 2020, Pagina/e 12352-12356, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202002295

Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases

Autori: James A. Green; Martha Yaghoubi Jouybari; Daniel Aranda; Roberto Improta; Fabrizio Santoro
Pubblicato in: Molecules, Numero Volume 12/ Numero 6, 2021, ISSN 2078-2489
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26061743

Cas12a target search and cleavage on force-stretched DNA

Autori: Marialucrezia Losito; Marialucrezia Losito; Quentin M Smith; Matthew D. Newton; Maria Emanuela Cuomo; David Rueda
Pubblicato in: Physical Chemistry Chemical Physics, Numero Volume 23, 2021, Pagina/e 26640-26644, ISSN 1463-9084
Editore: Royal Society of Chemistry
DOI: 10.1039/d1cp03408a

Photophysical Properties and DNA Binding of Two Intercalating Osmium Polypyridyl Complexes Showing Light-Switch Effects

Autori: Mark Stitch; Rayhaan Z. Boota; Alannah S. Chalkley; Tony D. Keene; Jeremy C. Simpson; Paul A. Scattergood; Paul I. P. Elliott; Susan J Quinn
Pubblicato in: Inorganic Chemistry, Numero Volume 61/ issue 38, 2022, Pagina/e 14947–14961, ISSN 1520-510X
Editore: ACS Publications
DOI: 10.1021/acs.inorgchem.2c01231

Early steps of oxidative damage in DNA quadruplexes are position-dependent: Quantum mechanical and molecular dynamics analysis of human telomeric sequence containing ionized guanine

Autori: Haritha Asha, Petr Stadlbauer, Lara Martínez-Fernández, Pavel Banáš, Jiří Šponer, Roberto Improta, Luciana Esposito
Pubblicato in: International Journal of Biological Macromolecules, Numero Volume 194 / issue 1, 2022, Pagina/e 882-894, ISSN 0141-8130
Editore: Elsevier BV
DOI: 10.1016/j.ijbiomac.2021.11.143

Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan

Autori: Vishal Kumar Jaiswal; Piotr Kabaciński; Barbara E. Nogueira de Faria; Marziogiuseppe Gentile; Ana Maria de Paula; Rocio Borrego-Varillas; Artur Nenov; Irene Conti; Giulio Cerullo; Marco Garavelli
Pubblicato in: Journal of the American Chemical Society, Numero Volume 144/ issue 28, 2022, Pagina/e 12884–12892, ISSN 1520-5126
Editore: ACS Publications
DOI: 10.1021/jacs.2c04565

Quantum dynamics of the ππ*/nπ* decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase.

Autori: Martha Yaghoubi Jouybari; Yanli Liu; Roberto Improta; Fabrizio Santoro
Pubblicato in: Physical Chemistry Chemical Physics, Numero 45, 2020, Pagina/e 26525-26535, ISSN 1463-9084
Editore: Royal Society of Chemistry
DOI: 10.1039/d0cp04123h

Intramolecular Photo-Oxidation as a Potential Source to Probe Biological Electron Damage: A Carboxylated Adenosine Analogue as Case Study.

Autori: Maria Elena Castellani; Jan R. R. Verlet
Pubblicato in: Molecules, Numero Volume 26/ issue 10, 2021, Pagina/e 2877, ISSN 1422-0067
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26102877

Adenine Radical Cation Formation by a Ligand-Centered Excited State of an Intercalated Chromium Polypyridyl Complex Leads to Enhanced DNA Photo-oxidation.

Autori: Frederico A Baptista; Dorottya Krizsan; Mark Stitch; Igor V. Sazanovich; Ian P. Clark; Michael Towrie; Conor Long; Lara Martínez-Fernández; Roberto Improta; Noel A. P. Kane-Maguire; John M. Kelly; Susan J. Quinn
Pubblicato in: Journal of the American Chemical Society, Numero 143/36, 2021, Pagina/e 14766–14779, ISSN 1520-5126
Editore: ASC Publications
DOI: 10.1021/jacs.1c06658

Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair.

Autori: James A. Green; Martha Yaghoubi Jouybari; Haritha Asha; Fabrizio Santoro; Roberto Improta
Pubblicato in: Journal of chemical theory and computation, Numero 17/8, 2021, Pagina/e 4660–4674, ISSN 1549-9626
Editore: ASC Publications
DOI: 10.1021/acs.jctc.1c00416

c-kit2 G-quadruplex stabilized via a covalent probe: exploring G-quartet asymmetry

Autori: Kateřina Peterková; Kateřina Peterková; Ivo Durník; Ivo Durník; Radek Marek; Radek Marek; Janez Plavec; Peter Podbevšek
Pubblicato in: Nucleic Acids Research, Numero Volume 49/ Numero 15, 2021, Pagina/e 8947–8960, ISSN 1362-4962
Editore: Oxford University Press
DOI: 10.1093/nar/gkab659

Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics

Autori: Davide Avagliano; Emilio Lorini; Leticia González
Pubblicato in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Numero Volume 380/ issue 2223, 2022, ISSN 1364-503X
Editore: Royal Society of London
DOI: 10.1098/rsta.2020.0381

Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Autori: Daniil A. Fedotov; Fabrizio Santoro; Henrik Koch; Alexander Paul; Sonia Coriani; Roberto Improta
Pubblicato in: Physical Chemistry Chemical physics, Numero Volume 24, 2022, Pagina/e 4987-5000, ISSN 1463-9084
Editore: Royal Society of Chemistry
DOI: 10.1039/d1cp04340d

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