N. Gillet

发表

Recognition of a Tandem Lesion by DNA Glycosylases Explored Combining Molecular Dynamics and Machine Learning

E. Bignon, É. Dumont, A. Monari, 2021, bioRxiv.

QM/MM study of l-lactate oxidation by flavocytochrome b2.

F. Lederer, V. Moliner, B. Lévy, 2016, Physical chemistry chemical physics : PCCP.

Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations.

B. Lévy, F. Cailliez, A. de la Lande, 2015, Accounts of chemical research.

Assessing the sequence dependence of pyrimidine-pyrimidone (6-4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation.

É. Dumont, N. Gillet, A. Bartocci, 2020, The Journal of chemical physics.

Dynamics and energetics of PCBP1 binding to severely oxidized RNA

É. Dumont, N. Gillet, 2022, Frontiers in Molecular Biosciences.

Molecular Dynamics Approach for Capturing Calixarene-Protein Interactions: The Case of Cytochrome C.

É. Dumont, N. Gillet, T. Jiang, 2020, The journal of physical chemistry. B.

Nucleosomal embedding reshapes the dynamics of abasic sites

E. Bignon, Victor E. P. Claerbout, É. Dumont, 2020, Scientific Reports.

Entasis through hook-and-loop fastening in a glycoligand with cumulative weak forces stabilizing Cu(I).

François Lambert, Jean-Philip Piquemal, Natacha Gillet, 2015, Journal of the American Chemical Society.

Progress and challenges in simulating and understanding electron transfer in proteins.

Natacha Gillet, Dennis R Salahub, D. Salahub, 2015, Archives of biochemistry and biophysics.

Impact of the nucleosome histone core on the structure and dynamics of DNA containing pyrimidine-pyrimidone (6-4) photoproduct.

E. Matoušková, Tomáš Dršata, F. Lankaš, 2020, Journal of chemical theory and computation.

Impact of the nucleosome histone core on the structure and dynamics of DNA containing pyrimidine-pyrimidone (6-4) photoproduct

E. Matoušková, Tomáš Dršata, F. Lankaš, 2020, bioRxiv.

DNA Photodamage and Repair: Computational Photobiology in Action

É. Dumont, A. Francés‐Monerris, A. Monari, 2020 .

Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM

N. Gillet, Padmabati Mondal, Ranjitha Ravindranath, 2021, Theoretical Chemistry Accounts.

Two aspartate residues close to the lesion binding site of Agrobacterium (6‐4) photolyase are required for Mg2+ stimulation of DNA repair

M. Elstner, N. Krauß, T. Lamparter, 2019, The FEBS journal.

How Mg2+ stimulates DNA repair in prokaryotic (6-4) photolyases

M. Elstner, N. Krauß, T. Lamparter, 2018, bioRxiv.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

Jochen Blumberger, Marcus Elstner, Natacha Gillet, 2016, Journal of chemical theory and computation.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level

J. Blumberger, Laura Berstis, F. Gajdos, 2016 .

Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6–4) photolyase† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03386a

M. Elstner, N. Krauß, T. Lamparter, 2017, Chemical science.

Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB.

V. Moliner, B. Lévy, I. Demachy, 2014, Journal of chemical theory and computation.

Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning

E. Bignon, É. Dumont, A. Monari, 2021, Computational and structural biotechnology journal.

Biological relevance of charge transfer branching pathways in photolyases.

M. Elstner, T. Lamparter, N. Gillet, 2019, Physical chemistry chemical physics : PCCP.

A dynamic view of histone tails interaction with clustered abasic sites in a nucleosome core particle

E. Bignon, É. Dumont, C. Morell, 2021, bioRxiv.

Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.

Weitao Yang, J. Piquemal, R. Chaudret, 2012, Journal of chemical theory and computation.

Numerical Study of Deposits Formation in SCR Systems Using Urea-Water Solution Injection

C. Habchi, N. Gillet, A. Nicolle, 2018 .

Theoretical estimation of redox potential of biological quinone cofactors

Bernard Lévy, Aurélien de la Lande, Vicent Moliner, 2017, J. Comput. Chem..

A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression

T. Le Bahers, Bright Walker, É. Dumont, 2023, Nucleic acids research.

What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD.

M. Elstner, T. Kubař, Thilo Mast, 2019, Physical chemistry chemical physics : PCCP.

Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer.

M. Elstner, T. Kubař, N. Gillet, 2018, The Journal of chemical physics.

DNA-Histone Cross-Link Formation via Hole Trapping in Nucleosome Core Particles.

N. Gillet, M. Greenberg, Tingyu Wen, 2023, Journal of the American Chemical Society.