DNA as a training platform for photodynamic processes in soft materials

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

Odnośniki do rezultatów i publikacji związanych z poszczególnymi projektami 7PR, a także odnośniki do niektórych konkretnych kategorii wyników, takich jak zbiory danych i oprogramowanie, są dynamicznie pobierane z systemu OpenAIRE .

Rezultaty

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

Publikacje

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

Autorzy: Flavia Aleotti; Daniel Aranda; Martha Yaghoubi Jouybari; Marco Garavelli; Artur Nenov; Fabrizio Santoro
Opublikowane w: The Journal of Chemical Physics, Numer Numer 154. art. 104106, 2021, ISSN 1551-7616
Wydawca: AIP Publishing
DOI: 10.1063/5.0044693

Deprotonation Dynamics of Guanine Radical Cations

Autorzy: Evangelos Balanikas, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Opublikowane w: Photochemistry and Photobiology, Numer Volume 98/ issue 3, 2021, Strona(/y) 523-531, ISSN 1467-6281
Wydawca: Wiley Online Library
DOI: 10.1111/php.13540

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

Autorzy: 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
Opublikowane w: Angewandte Chemie - International Edition, Numer Volume 59/ issue 14, 2020, Strona(/y) 5591-5594, ISSN 1433-7851
Wydawca: 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.

Autorzy: Haritha Asha; James A. Green; Lara Martínez-Fernández; Luciana Esposito; Roberto Improta
Opublikowane w: Molecules Volume 26/ Numer 16, Numer 13, 2021, ISSN 2078-2489
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26164789

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

Autorzy: Fabrizio Santoro; James A. Green; Lara Martínez-Fernández; Javier Cerezo; Roberto Improta
Opublikowane w: Physical Chemistry Chemical Physics, Numer Volume 23, 2021, Strona(/y) 8181-8199, ISSN 1463-9084
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0cp05907b

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

Autorzy: Piotr Kabacinski; Marco Romanelli; Eveliina Ponkkonen; Vishal K. Jaiswal; Thomas Carell; Marco Garavelli; Giulio Cerullo; Irene Conti
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 12/45, 2021, Strona(/y) 11070–11077, ISSN 1948-7185
Wydawca: 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.

Autorzy: Martha Yaghoubi Jouybari; Yanli Liu; Roberto Improta; Fabrizio Santoro
Opublikowane w: Journal of chemical theory and computation, Numer 6, 2020, Strona(/y) 3646–3652, ISSN 1520-5215
Wydawca: ASC Publications
DOI: 10.1021/acs.jctc.0c00455

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

Autorzy: Zhengyue Zhang, Jennifer Vögele, Klaudia Mráziková, Holger Kruse, Xiaohui Cang, Jens Wöhnert, Miroslav Krepl, Jiří Šponer
Opublikowane w: The Journal of Physical Chemistry B, Numer Volume 125 / issue 3, 2021, Strona(/y) 825–840, ISSN 1520-5207
Wydawca: ACS Publications
DOI: 10.1021/acs.jpcb.0c10192

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

Autorzy: Evangelos Balanikas; Lara Martinez-Fernandez; Gérard Baldacchino; Dimitra Markovitsi
Opublikowane w: International Journal of Molecular Sciences, Numer 4, 2021, ISSN 1422-0067
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms222413436

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

Autorzy: Maria Elena Castellani; Davide Avagliano; Jan R. R. Verlet
Opublikowane w: The Journal of Physical Chemistry A, Numer Volu8me 125/ issue 17, 2021, Strona(/y) 3646–3652, ISSN 1520-5215
Wydawca: ACS Publications
DOI: 10.1021/acs.jpca.1c01646

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

Autorzy: Maria Elena Castellani; Davide Avagliano; Leticia González; Jan R. R. Verlet
Opublikowane w: The journal of physical chemistry letters, Numer 25, 2020, Strona(/y) 8195-8201, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02089

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

Autorzy: Davide Avagliano; Matteo Bonfanti; Marco Garavelli; Leticia González
Opublikowane w: Journal of Chemical Theory and Computation, Numer Volume 17 / issue 8, 2021, Strona(/y) 4639–4647, ISSN 1549-9626
Wydawca: ACS Publications
DOI: 10.1021/acs.jctc.1c00318

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

Autorzy: Evangelos Balanikas; Lara Martínez-Fernández; Roberto Improta; Peter Podbevšek; Gérard Baldacchino; Dimitra Markovitsi
Opublikowane w: Journal of Physical Chemistry Letters, Numer 12/34, 2021, Strona(/y) 8309-8313, ISSN 1948-7185
Wydawca: 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.

Autorzy: James A. Green; Haritha Asha; Fabrizio Santoro; Roberto Improta
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/1, 2020, Strona(/y) 405–415, ISSN 1549-9626
Wydawca: 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

Autorzy: Nadine Müller, Eveliina Ponkkonen, Thomas Carell, Andriy Khobta
Opublikowane w: International Journal of Molecular Sciences, Numer 22, 2021, Strona(/y) 11025, ISSN 1422-0067
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms222011025

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

Autorzy: Davide Avagliano; Sara Tkaczyk; Pedro A. Sánchez-Murcia; Leticia González
Opublikowane w: The Journal of Physical Chemistry Letters, Numer Volume 11 / issue 23, 2020, Strona(/y) 10212–10218, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.0c03070

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

Autorzy: 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
Opublikowane w: Nature Communications, Numer 12, 2021, Strona(/y) 7285 (2021), ISSN 2041-1723
Wydawca: 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

Autorzy: Martha Yaghoubi Jouybari, James A. Green, Roberto Improta, and Fabrizio Santoro
Opublikowane w: The Journal of Physical Chemistry A, Numer Volume 125/ issue 40, 2021, Strona(/y) 8912–8924, ISSN 1520-5215
Wydawca: ASC Publications
DOI: 10.1021/acs.jpca.1c08132

Guanine Radicals Induced in DNA by Low-Energy Photoionization

Autorzy: Evangelos Balanikas; Akos Banyasz; Thierry Douki; Gérard Baldacchino; Dimitra Markovitsi
Opublikowane w: "Accounts of Chemical Research, American Chemical Society, In press, 11 (8), pp.1305 - 1309. ⟨10.1021/acs.accounts.0c00245⟩", Numer Volume 53/ issue 8, 2020, Strona(/y) 1305 - 1309, ISSN 1520-4898
Wydawca: ACS Publications
DOI: 10.1021/acs.accounts.0c00245

Fluorescence of bimolecular guanine quadruplexes: from femtoseconds to nanoseconds

Autorzy: Evangelos Balanikas, Thomas Gustavsson, Dimitra Markovitsi
Opublikowane w: The Journal of Physical Chemistry B, 2022, ISSN 1520-5207
Wydawca: ACS Publications
DOI: 10.1021/acs.jpcb.2c07647

Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States

Autorzy: Pascal Heim, Sebastian Mai, Bernhard Thaler, Stefan Cesnik, Davide Avagliano, Dimitra Bella-Velidou, Wolfgang E. Ernst, Leticia González, Markus Koch
Opublikowane w: The Journal of Physical Chemistry Letters, Numer Volume 11/ issue 4, 2020, Strona(/y) 1443–1449, ISSN 1948-7185
Wydawca: 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.

Autorzy: Daniil A. Fedotov; Alexander C. Paul; Paolo Posocco; Fabrizio Santoro; Marco Garavelli; Henrik Koch; Sonia Coriani; Sonia Coriani; Roberto Improta
Opublikowane w: Journal of Chemical Theory and Computation, Numer Volume 7 / issue 3, 2021, Strona(/y) 1638–1652, ISSN 1549-9626
Wydawca: ACS Publishing
DOI: 10.1021/acs.jctc.0c01150

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

Autorzy: Lara Martínez Fernández, Javier Cerezo, Haritha Asha, Fabrizio Santoro, Sonia Coriani, Roberto Improta
Opublikowane w: ChemPhotoChem, Numer 3/9, 2019, Strona(/y) 846-855, ISSN 2367-0932
Wydawca: European Chemical Societies Publishing
DOI: 10.1002/cptc.201900107

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

Autorzy: Akos Banyasz, Evangelos Balanikas, Lara Martinez-Fernandez, Gérard Baldacchino, Thierry Douki, Roberto Improta, Dimitra Markovitsi
Opublikowane w: The Journal of Physical Chemistry B, Numer 123/23, 2019, Strona(/y) 4950-4957, ISSN 1520-6106
Wydawca: 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

Autorzy: Behnaz Behmand, Evangelos Balanikas, Lara Martinez-Fernandez, Roberto Improta, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 11/4, 2020, Strona(/y) 1305-1309, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03667

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

Autorzy: Evangelos Balanikas, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Opublikowane w: Molecules, Numer 24/13, 2019, Strona(/y) 2347, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules24132347

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

Autorzy: Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González
Opublikowane w: Physical Chemistry Chemical Physics, Numer 21/32, 2019, Strona(/y) 17971-17977, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9cp03398j

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

Autorzy: Michael Stadlmeier, Leander Simon Runtsch, Filipp Streshnev, Martin Wühr, Thomas Carell
Opublikowane w: ChemBioChem, Numer 21/1-2, 2019, Strona(/y) 103-107, ISSN 1439-4227
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/cbic.201900611

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

Autorzy: Maria Elena Castellani, Cate S. Anstöter, Jan R. R. Verlet
Opublikowane w: Physical Chemistry Chemical Physics, Numer 21/44, 2019, Strona(/y) 24286-24290, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9cp04942h

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

Autorzy: Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González
Opublikowane w: Physical Chemistry Chemical Physics, Numer 21/17, 2019, Strona(/y) 8614-8618, ISSN 1463-9076
Wydawca: 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

Autorzy: Irene Ponzo, Friederike M. Möller, Herwin Daub, Nena Matscheko
Opublikowane w: Molecules, Numer 24/16, 2019, Strona(/y) 2877, ISSN 1420-3049
Wydawca: 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

Autorzy: Evangelos Balanikas, Akos Banyasz, Gérard Baldacchino, Dimitra Markovitsi
Opublikowane w: Molecules, Numer 25/9, 2020, Strona(/y) 2094, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25092094

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

Autorzy: Alexander Schön, Ewelina Kaminska, Florian Schelter, Eveliina Ponkkonen, Eva Korytiaková, Sarah Schiffers, Thomas Carell
Opublikowane w: Angewandte Chemie International Edition, Numer 59/14, 2020, Strona(/y) 5591-5594, ISSN 1433-7851
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202000414

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

Autorzy: Davide Avagliano, Pedro A. Sánchez-Murcia, Leticia González
Opublikowane w: Chemistry – A European Journal, 2020, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202001586

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

Autorzy: Artur Nenov, Irene Conti, Rocio Borrego-Varillas, Giulio Cerullo, Marco Garavelli
Opublikowane w: Chemical Physics, Numer 515, 2018, Strona(/y) 643-653, ISSN 0301-0104
Wydawca: 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

Autorzy: Rocío Borrego-Varillas, Danielle C. Teles-Ferreira, Artur Nenov, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Ana Maria de Paula, Giulio Cerullo
Opublikowane w: Journal of the American Chemical Society, Numer 140/47, 2018, Strona(/y) 16087-16093, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.8b07057

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

Autorzy: James A. Green, Roberto Improta
Opublikowane w: Physical Chemistry Chemical Physics, Numer 22/10, 2020, Strona(/y) 5509-5522, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9cp06373k

Exciton Trapping Dynamics in DNA Multimers

Autorzy: Rocio Borrego-Varillas, Giulio Cerullo, Dimitra Markovitsi
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 10/7, 2019, Strona(/y) 1639-1643, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00450

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

Autorzy: Julia Gontcharov, Lizhe Liu, Bert M. Pilles, Thomas Carell, Wolfgang J. Schreier, Wolfgang Zinth
Opublikowane w: Chemistry – A European Journal, Numer 25/66, 2019, Strona(/y) 15164-15172, ISSN 0947-6539
Wydawca: 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

Autorzy: Francesco Segatta, Itay Gdor, Julien Réhault, Simone Taioli, Noga Friedman, Mordechai Sheves, Ivan Rivalta, Sanford Ruhman, Giulio Cerullo, Marco Garavelli
Opublikowane w: Chemistry – A European Journal, Numer 24/46, 2018, Strona(/y) 12084-12092, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201803525

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

Autorzy: R. Borrego-Varillas, A. Nenov, L. Ganzer, A. Oriana, C. Manzoni, A. Tolomelli, I. Rivalta, S. Mukamel, M. Garavelli, G. Cerullo
Opublikowane w: Chemical Science, Numer 10/43, 2019, Strona(/y) 9907-9921, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9sc03871j

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

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

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

Autorzy: James A. Green; Martha Yaghoubi Jouybari; Daniel Aranda; Roberto Improta; Fabrizio Santoro
Opublikowane w: Molecules, Numer Volume 12/ Numer 6, 2021, ISSN 2078-2489
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26061743

Cas12a target search and cleavage on force-stretched DNA

Autorzy: Marialucrezia Losito; Marialucrezia Losito; Quentin M Smith; Matthew D. Newton; Maria Emanuela Cuomo; David Rueda
Opublikowane w: Physical Chemistry Chemical Physics, Numer Volume 23, 2021, Strona(/y) 26640-26644, ISSN 1463-9084
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1cp03408a

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

Autorzy: Mark Stitch; Rayhaan Z. Boota; Alannah S. Chalkley; Tony D. Keene; Jeremy C. Simpson; Paul A. Scattergood; Paul I. P. Elliott; Susan J Quinn
Opublikowane w: Inorganic Chemistry, Numer Volume 61/ issue 38, 2022, Strona(/y) 14947–14961, ISSN 1520-510X
Wydawca: 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

Autorzy: Haritha Asha, Petr Stadlbauer, Lara Martínez-Fernández, Pavel Banáš, Jiří Šponer, Roberto Improta, Luciana Esposito
Opublikowane w: International Journal of Biological Macromolecules, Numer Volume 194 / issue 1, 2022, Strona(/y) 882-894, ISSN 0141-8130
Wydawca: Elsevier BV
DOI: 10.1016/j.ijbiomac.2021.11.143

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

Autorzy: 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
Opublikowane w: Journal of the American Chemical Society, Numer Volume 144/ issue 28, 2022, Strona(/y) 12884–12892, ISSN 1520-5126
Wydawca: 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.

Autorzy: Martha Yaghoubi Jouybari; Yanli Liu; Roberto Improta; Fabrizio Santoro
Opublikowane w: Physical Chemistry Chemical Physics, Numer 45, 2020, Strona(/y) 26525-26535, ISSN 1463-9084
Wydawca: 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.

Autorzy: Maria Elena Castellani; Jan R. R. Verlet
Opublikowane w: Molecules, Numer Volume 26/ issue 10, 2021, Strona(/y) 2877, ISSN 1422-0067
Wydawca: 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.

Autorzy: 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
Opublikowane w: Journal of the American Chemical Society, Numer 143/36, 2021, Strona(/y) 14766–14779, ISSN 1520-5126
Wydawca: 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.

Autorzy: James A. Green; Martha Yaghoubi Jouybari; Haritha Asha; Fabrizio Santoro; Roberto Improta
Opublikowane w: Journal of chemical theory and computation, Numer 17/8, 2021, Strona(/y) 4660–4674, ISSN 1549-9626
Wydawca: ASC Publications
DOI: 10.1021/acs.jctc.1c00416

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

Autorzy: Kateřina Peterková; Kateřina Peterková; Ivo Durník; Ivo Durník; Radek Marek; Radek Marek; Janez Plavec; Peter Podbevšek
Opublikowane w: Nucleic Acids Research, Numer Volume 49/ Numer 15, 2021, Strona(/y) 8947–8960, ISSN 1362-4962
Wydawca: Oxford University Press
DOI: 10.1093/nar/gkab659

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

Autorzy: Davide Avagliano; Emilio Lorini; Leticia González
Opublikowane w: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Numer Volume 380/ issue 2223, 2022, ISSN 1364-503X
Wydawca: 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

Autorzy: Daniil A. Fedotov; Fabrizio Santoro; Henrik Koch; Alexander Paul; Sonia Coriani; Roberto Improta
Opublikowane w: Physical Chemistry Chemical physics, Numer Volume 24, 2022, Strona(/y) 4987-5000, ISSN 1463-9084
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1cp04340d

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