Skip to Main content
Number of documents


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.

Journal articles13 documents

  • Natacha Gillet, Alessio Bartocci, Elise Dumont. Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (13), pp.135103. ⟨10.1063/5.0041332⟩. ⟨hal-03423537⟩
  • Ranjitha Ravindranath, Padmabati Mondal, Natacha Gillet. Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (7), ⟨10.1007/s00214-021-02787-0⟩. ⟨hal-03424034⟩
  • Emmanuelle Bignon, Natacha Gillet, Tao Jiang, Christophe Morell, Elise Dumont. A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle. Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩. ⟨hal-03279410⟩
  • Emmanuelle Bignon, Natacha Gillet, Chen-Hui Chan, Tao Jiang, Antonio Monari, et al.. Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning. Computational and Structural Biotechnology Journal, Elsevier, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩. ⟨hal-03326585⟩
  • Alessio Bartocci, Natacha Gillet, Tao Jiang, Florence Szczepaniak, Elise Dumont. Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case of Cytochrome C. Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (50), pp.11371-11378. ⟨10.1021/acs.jpcb.0c08482⟩. ⟨hal-03424089⟩
  • Emmanuelle Bignon, Victor Claerbout, Tao Jiang, Christophe Morell, Natacha Gillet, et al.. Nucleosomal embedding reshapes the dynamics of abasic sites. Scientific Reports, Nature Publishing Group, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩. ⟨hal-03157466⟩
  • Eva Matoušková, Emmanuelle Bignon, Victor Claerbout, Tomáš Dršata, Natacha Gillet, et al.. Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩. ⟨hal-03157488⟩
  • Daniel Holub, Tomas Kubar, Thilo Mast, Marcus Elstner, Natacha Gillet. What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21, pp.11956 - 11966. ⟨10.1039/c9cp00694j⟩. ⟨hal-03423997⟩
  • Daniel Holub, Tilman Lamparter, Marcus Elstner, Natacha Gillet. Biological relevance of charge transfer branching pathways in photolyases. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (31), pp.17072 - 17081. ⟨10.1039/c9cp01609k⟩. ⟨hal-03424004⟩
  • Natacha Gillet, Bernard Lévy, Vicent Moliner, Isabelle Demachy, Aurélien de la Lande. Theoretical estimation of redox potential of biological quinone cofactors. Journal of Computational Chemistry, Wiley, 2017, 38 (18), pp.1612-1621. ⟨10.1002/jcc.24802⟩. ⟨hal-03424022⟩
  • Daniel Holub, Hongju Ma, Norbert Krauß, Tilman Lamparter, Marcus Elstner, et al.. Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6–4) photolyase. Chemical Science , The Royal Society of Chemistry, 2017, 9 (5), pp.1259 - 1272. ⟨10.1039/c7sc03386a⟩. ⟨hal-03423961⟩
  • Ludivine Garcia, Federico Cisnetti, Natacha Gillet, Régis Guillot, Magali Aumont-Nicaise, et al.. Entasis Through Hook-and-Loop Fastening in a Glycoligand with Cumulative Weak Forces Stabilizing Cu(I).. Journal of the American Chemical Society, American Chemical Society, 2015, 137 (3), pp.1141-1146. ⟨10.1021/ja510259p⟩. ⟨hal-01101575⟩
  • Natacha Gillet, Robin Chaudret, Julia Contreras-Garcı́a, Weitao Yang, Bernard Silvi, et al.. Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions. Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (11), pp.3993-3997. ⟨10.1021/ct300234g⟩. ⟨hal-02126838⟩

Book sections1 document

  • Antonio Francés-Monerris, Natacha Gillet, Elise Dumont, Antonio Monari. DNA Photodamage and Repair: Computational Photobiology in Action. 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⟩. ⟨hal-03424121⟩

Theses1 document

  • Natacha Gillet. Simulations Numériques de Transferts Interdépendants d’Electrons et de Protons dans les Protéines. Chimie-Physique [physics.chem-ph]. Université Paris Sud - Paris XI; Universitat Jaume I (Castellón de la Plana, Espagne), 2014. Français. ⟨NNT : 2014PA112159⟩. ⟨tel-01062706⟩