Natacha Gillet

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Documents

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Publications

Synergistic action of crystallophore and imaging‐crystallophore enhances the production and imaging of protein crystals

Margaux Roux , Amandine Roux , Thomas Boukéké-Lespulier , François Riobé , Christian Chapelle et al.

Angewandte Chemie International Edition, 2026, 65 (7), ⟨10.1002/anie.202525011⟩

Article dans une revue hal-05512866v1
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Mechanistic insights into PCBP1-driven unfolding of selected i-motif DNA at G1/S checkpoint

Pallabi Sengupta , Natacha Gillet , Ikenna Obi , Nasim Sabouri

Nature Communications, 2026, 17 (1), pp.1149. ⟨10.1038/s41467-026-68822-5⟩

Article dans une revue hal-05542931v1
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Structural and environmental effects on the mechanism of biological proton-coupled electron transfer using DFTB/MM metadynamics

Katharina Spies , Leonie Pfeffer , Tomas Kubart , Natacha Gillet

Physical Chemistry Chemical Physics, 2025, 27 (29), pp.15544-15556. ⟨10.1039/D5CP01359C⟩

Article dans une revue hal-05344275v1
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One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics

Karen dos Santos , Alessio Bartocci , Natacha Gillet , Sandrine Denis-Quanquin , Amandine Roux et al.

Physical Chemistry Chemical Physics, 2024, 26 (20), pp.14573 - 14581. ⟨10.1039/d4cp00463a⟩

Article dans une revue hal-04609190v1
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DNA damage and repair in the nucleosome: insights from computational methods

Natacha Gillet , Elise Dumont , Emmanuelle Bignon

Biophysical Reviews, 2024, 16 (3), pp.345-356. ⟨10.1007/s12551-024-01183-9⟩

Article dans une revue hal-04743222v1
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What tunes guanine ionization potential in a nucleosome ? An all-in-one systematic QM/MM assessment

Maxime Kermarrec , Elise Dumont , Natacha Gillet

Biophysical Journal, 2024, 123 (18), pp.3100-3106. ⟨10.1016/j.bpj.2024.07.009⟩

Article dans une revue hal-04726294v1
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Influence of chemical modifications of the crystallophore on protein nucleating properties and supramolecular interactions network

Amandine Roux , Zaynab Alsalman , Tao Jiang , Jean-Christophe Mulatier , Delphine Pitrat et al.

Chemistry - A European Journal, 2024, 30 (38), pp.e202400900. ⟨10.1002/chem.202400900⟩

Article dans une revue hal-04630133v1
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A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression

Marco Deiana , José María Andrés Castán , Pierre Josse , Abraha Kahsay , Darío Puchán Sánchez et al.

Nucleic Acids Research, 2023, 51 (12), pp.6264-6285. ⟨10.1093/nar/gkad365⟩

Article dans une revue hal-04247125v1
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Le tris-dipicolinate de lanthanide : un complexe à tout faire ?

Cristina Balogh , Isis N'Dala-Louika , Jeremy Salaam , Anthony D’aléo , Sandrine Denis‐quanquin et al.

L'Actualité Chimique, 2022, 475

Article dans une revue hal-03812729v1
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Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation

Natacha Gillet , Alessio Bartocci , Elise Dumont

The Journal of Chemical Physics, 2021, 154 (13), pp.135103. ⟨10.1063/5.0041332⟩

Article dans une revue hal-03423537v1
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Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM

Ranjitha Ravindranath , Padmabati Mondal , Natacha Gillet

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), ⟨10.1007/s00214-021-02787-0⟩

Article dans une revue hal-03424034v1
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Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning

Emmanuelle Bignon , Natacha Gillet , Chen-Hui Chan , Tao Jiang , Antonio Monari et al.

Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩

Article dans une revue hal-03326585v1
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A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle

Emmanuelle Bignon , Natacha Gillet , Tao Jiang , Christophe Morell , Elise Dumont

Journal of Physical Chemistry Letters, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩

Article dans une revue hal-03279410v1
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Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case of Cytochrome C

Alessio Bartocci , Natacha Gillet , Tao Jiang , Florence Szczepaniak , Elise Dumont

Journal of Physical Chemistry B, 2020, 124 (50), pp.11371-11378. ⟨10.1021/acs.jpcb.0c08482⟩

Article dans une revue hal-03424089v1
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Nucleosomal embedding reshapes the dynamics of abasic sites

Emmanuelle Bignon , Victor Claerbout , Tao Jiang , Christophe Morell , Natacha Gillet et al.

Scientific Reports, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩

Article dans une revue hal-03157466v1
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Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct

Eva Matoušková , Emmanuelle Bignon , Victor Claerbout , Tomáš Dršata , Natacha Gillet et al.

Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩

Article dans une revue hal-03157488v1
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What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD

Daniel Holub , Tomas Kubar , Thilo Mast , Marcus Elstner , Natacha Gillet

Physical Chemistry Chemical Physics, 2019, 21, pp.11956 - 11966. ⟨10.1039/c9cp00694j⟩

Article dans une revue hal-03423997v1
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Biological relevance of charge transfer branching pathways in photolyases

Daniel Holub , Tilman Lamparter , Marcus Elstner , Natacha Gillet

Physical Chemistry Chemical Physics, 2019, 21 (31), pp.17072 - 17081. ⟨10.1039/c9cp01609k⟩

Article dans une revue hal-03424004v1

Theoretical estimation of redox potential of biological quinone cofactors

Natacha Gillet , Bernard Lévy , Vicent Moliner , Isabelle Demachy , Aurélien de La Lande

Journal of Computational Chemistry, 2017, 38 (18), pp.1612-1621. ⟨10.1002/jcc.24802⟩

Article dans une revue hal-03424022v1
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Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6–4) photolyase

Daniel Holub , Hongju Ma , Norbert Krauss , Tilman Lamparter , Marcus Elstner et al.

Chemical Science, 2017, 9 (5), pp.1259 - 1272. ⟨10.1039/c7sc03386a⟩

Article dans une revue hal-03423961v1
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Entasis Through Hook-and-Loop Fastening in a Glycoligand with Cumulative Weak Forces Stabilizing Cu(I).

Ludivine Garcia , Federico Cisnetti , Natacha Gillet , Régis Guillot , Magali Aumont-Nicaise et al.

Journal of the American Chemical Society, 2015, 137 (3), pp.1141-1146. ⟨10.1021/ja510259p⟩

Article dans une revue hal-01101575v1

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

Natacha Gillet , Robin Chaudret , Julia Contreras-García , Weitao Yang , Bernard Silvi et al.

Journal of Chemical Theory and Computation, 2012, 8 (11), pp.3993-3997. ⟨10.1021/ct300234g⟩

Article dans une revue hal-02126838v1

Multi-scale molecular dynamics simulations for oxidative damages in nucleosomal DNA: from ionization to repair

Natacha Gillet

GGMM 2025, Jun 2025, Forges-les-eaux, France

Communication dans un congrès hal-05131078v1

DNA-Histone cross-link formation via Hole Trapping in Nucleosome core particle

Natacha Gillet , Maxime Kermarrec , Elise Dumont

MoThS, May 2024, Pont-à-Mousson (France), France

Communication dans un congrès hal-04727351v1

Mechanism of Proton Coupled Electron Transfer in Biomimetic Peptides

Katharina Spies , Marcus Elstner , Tomas Kubar , Natacha Gillet

Hünfeld 2024: Workshop on Computer Simulation and Theory of Macromolecules, Mar 2024, Hünfeld, Germany

Communication dans un congrès hal-04840025v1

Non-covalent interactions in protein nucleation mechanism assisted by a molecular glue

Natacha Gillet

Rencontre GDR Sigma Hole, Sep 2024, Rennes (FR), France

Communication dans un congrès hal-04727376v1

DNA-Histone Cross-link Formation Via Hole Trapping in Nucleosome Core Particles

Maxime Kermarrec , Elise Dumont , Natacha Gillet

International Society of Quantum Biology and Pharmacology (ISQBP) 2024 President’s Meeting., May 2024, Athènes, Greece

Communication dans un congrès hal-04724417v1

DNA-Histone Cross-link Formation Via Hole Trapping in Nucleosome Core Particles

Maxime Kermarrec , Elise Dumont , Natacha Gillet

20 th Congress of the European Society for Photobiology 2023, Aug 2023, Lyon, France

Communication dans un congrès hal-04724407v1

DNA-Histone Cross-link Formation Via Hole Trapping in Nucleosome Core Particles

Maxime Kermarrec , Elise Dumont , Natacha Gillet

Journée scientifique du Pôle Sud-Est de ThéMoSia 2023, 2023, Lyon, France

Communication dans un congrès hal-04724399v1

How crystallophores enhance protein interactions for nucleation: some clues from all- atom molecular dynamics simulations

Natacha Gillet

Journées scientifiques CentRa, Mar 2023, Palaiseau, France

Communication dans un congrès hal-04727490v1

A new G-quadruplex specific photosensitizer inducing genome instability in cancer cells for photodynamics

Natacha Gillet

Journée scientifique du médicament, Jun 2023, Grenoble, France

Communication dans un congrès hal-04727448v1

CP-DFTB/MM simulations of tyrosine-tyrosine PCET in RNR-inspired model systems

Katharina Spies , Natacha Gillet , Tomas Kubar , Marcus Elstner

Journée Pôle Sud-Est Thémosia, Jul 2023, Lyon, France

Communication dans un congrès hal-04840100v1

Mapping Guanine Oxidation in Nucleosomal DNA using Multiscale Simulations

Natacha Gillet , Maxime Kermarrec , Elise Dumont

ABC2023, Apr 2023, Ascona, Switzerland

Communication dans un congrès hal-04727458v1

Mapping Guanine Oxidation in Nucleosomal DNA using Multiscale Simulations

Natacha Gillet , Laleh Allahkaram , Maxime Kermarrec , Elise Dumont

ISQBP President’s meeting 2022, Jul 2022, Innsbruck, Austria

Communication dans un congrès hal-04727507v1

Mechanism of Proton-Coupled Electron Transfer in Biomimetic Peptides

Katharina Spies , Natacha Gillet , Tomas Kubar , Marcus Elstner

2nd SIMPLAIX workshop on Machine Learning for Multiscale Molecular Modeling, May 2024, Heidelberg, Germany

Poster de conférence hal-04840163v1

Proton-Coupled Electron Transfer in Biomimetic Peptides

Katharina Spies , Natacha Gillet , Tomas Kubar , Marcus Elstner

Symposium on Theoretical Chemistry, Sep 2024, Braunschweig, Germany

Poster de conférence hal-04840124v1

Mechanism of Proton-Coupled Electron Transfer in Biomimetic Peptides

Katharina Spies , Natacha Gillet , Tomas Kubar , Marcus Elstner

NIC Days: Biomolecular Evolution, Function, and Assembly - Theory Meets Experiment,, Apr 2024, Jülich, Germany

Poster de conférence hal-04840177v1

Multiscale simulations of radical cation guanine in the nucleosomal DNA

Maxime Kermarrec , Elise Dumont , Natacha Gillet

French Graphical and Molecular Modelling Group (GGMM) 2023 Young Modellers Conference. (https://ggmm2023.sciencesconf.org/)., Jun 2023, Toulouse, France

Poster de conférence hal-04724359v1

CP-DFTB/MM simulations of tyrosine-tyrosine PCET in RNR-inspired model systems

Katharina Spies , Natacha Gillet , Tomas Kubar , Marcus Elstner

GGMM 2023 – Young Modellers Conference, May 2023, Toulouse, France

Poster de conférence hal-04840197v1

CP-DFTB/MM simulations of tyrosine-tyrosine PCET in RNR-inspired model systems

Katharina Spies , Natacha Gillet , Tomas Kubar , Marcus Elstner

5th Manchester Multiscale Conference, Apr 2023, Manchester, United Kingdom

Poster de conférence hal-04840213v1

Multiscale simulations of radical cation guanine in the nucleosomal DNA

Maxime Kermarrec , Natacha Gillet , Elise Dumont

International Society of Quantum Biology and Pharmacology (ISQBP) 2022 President’s Meeting (https://isqbp2022.org/), Jul 2022, Innsbruck, Austria

Poster de conférence hal-04724346v1
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DNA Photodamage and Repair: Computational Photobiology in Action

Antonio Francés-Monerris , Natacha Gillet , Elise Dumont , Antonio Monari

QM/MM Studies of Light-responsive Biological Systems, 31, Springer International Publishing, pp.293-332, 2020, Challenges and Advances in Computational Chemistry and Physics, ⟨10.1007/978-3-030-57721-6_7⟩

Chapitre d'ouvrage hal-03424121v1
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Simulations Numériques de Transferts Interdépendants d’Electrons et de Protons dans les Protéines

Natacha Gillet

Chimie-Physique [physics.chem-ph]. Université Paris Sud - Paris XI; Universitat Jaume I (Castellón de la Plana, Espagne), 2014. Français. ⟨NNT : 2014PA112159⟩

Thèse tel-01062706v1