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Natacha Gillet



Interested by proteins for a long time, I have focused my research since my PhD on biological processes involving charge transfers using QM/MM simulations. I worked in the "charge transfer" team in the group of Pr. M. Elstner. We studied proteins systems such as photolyase/cryptochrome, ribonucleotide reductase, azurins... After a short stay in the group of Pr. A. Dejeagere and R. Stote, with a project about nuclear receptors, I joined the laboratoire de chimie de l'ENS Lyon as a CNRS resercher to work on charge transfer in several DNA structures using MM and QM/MM approaches.


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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
Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩
Journal articles hal-03326585v1
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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⟩
Journal articles hal-03424034v1
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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⟩
Journal articles hal-03279410v1
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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
Journal of Chemical Physics, 2021, 154 (13), pp.135103. ⟨10.1063/5.0041332⟩
Journal articles hal-03423537v1
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Nucleosomal embedding reshapes the dynamics of abasic sites

Emmanuelle Bignon , Victor Claerbout , Tao Jiang , Christophe Morell , Natacha Gillet
Scientific Reports, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩
Journal articles 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
Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩
Journal articles hal-03157488v1
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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⟩
Journal articles hal-03424089v1
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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⟩
Journal articles hal-03424004v1
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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⟩
Journal articles hal-03423997v1
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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
Chemical Science, 2017, 9 (5), pp.1259 - 1272. ⟨10.1039/c7sc03386a⟩
Journal articles hal-03423961v1

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⟩
Journal articles hal-03424022v1
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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
Journal of the American Chemical Society, 2015, 137 (3), pp.1141-1146. ⟨10.1021/ja510259p⟩
Journal articles 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
Journal of Chemical Theory and Computation, 2012, 8 (11), pp.3993-3997. ⟨10.1021/ct300234g⟩
Journal articles hal-02126838v1
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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⟩
Book sections 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⟩
Theses tel-01062706v1