| Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions N Gillet, R Chaudret, J Contreras-Garcı́a, W Yang, B Silvi, JP Piquemal Journal of chemical theory and computation 8 (11), 3993-3997, 2012 | 116 | 2012 |
| Electronic coupling calculations for bridge-mediated charge transfer using constrained density functional theory (CDFT) and effective hamiltonian approaches at the density … N Gillet, L Berstis, X Wu, F Gajdos, A Heck, A de la Lande, J Blumberger, ... Journal of chemical theory and computation 12 (10), 4793-4805, 2016 | 54 | 2016 |
| Electron transfer, decoherence, and protein dynamics: Insights from atomistic simulations C Narth, N Gillet, F Cailliez, B Levy, A de la Lande Accounts of chemical research 48 (4), 1090-1097, 2015 | 32 | 2015 |
| Progress and challenges in simulating and understanding electron transfer in proteins A de La Lande, N Gillet, S Chen, DR Salahub Archives of biochemistry and biophysics 582, 28-41, 2015 | 29 | 2015 |
| Entasis through Hook-and-Loop Fastening in a Glycoligand with Cumulative Weak Forces Stabilizing CuI L Garcia, F Cisnetti, N Gillet, R Guillot, M Aumont-Nicaise, JP Piquemal, ... Journal of the American Chemical Society 137 (3), 1141-1146, 2015 | 29 | 2015 |
| Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6–4) photolyase D Holub, H Ma, N Krauß, T Lamparter, M Elstner, N Gillet Chemical science 9 (5), 1259-1272, 2018 | 20 | 2018 |
| Two aspartate residues close to the lesion binding site of Agrobacterium (6‐4) photolyase are required for Mg2+ stimulation of DNA repair H Ma, D Holub, N Gillet, G Kaeser, K Thoulass, M Elstner, N Krauß, ... The FEBS journal 286 (9), 1765-1779, 2019 | 19 | 2019 |
| Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer N Gillet, M Elstner, T Kubař The Journal of Chemical Physics 149 (7), 2018 | 17 | 2018 |
| Nucleosomal embedding reshapes the dynamics of abasic sites E Bignon, VEP Claerbout, T Jiang, C Morell, N Gillet, E Dumont Scientific reports 10 (1), 17314, 2020 | 15 | 2020 |
| Impact of the nucleosome histone core on the structure and dynamics of DNA-containing pyrimidine–pyrimidone (6–4) photoproduct E Matouskova, E Bignon, VEP Claerbout, T Drsata, N Gillet, A Monari, ... Journal of Chemical Theory and Computation 16 (9), 5972-5981, 2020 | 14 | 2020 |
| Investigation of the molecular mechanisms of electronic decoherence within a quinone cofactor C Narth, N Gillet, B Lévy, I Demachy, A de la Lande Canadian Journal of Chemistry 91 (7), 628-636, 2013 | 13 | 2013 |
| A dynamic view of the interaction of histone tails with clustered abasic sites in a nucleosome core particle E Bignon, N Gillet, T Jiang, C Morell, E Dumont The Journal of Physical Chemistry Letters 12 (25), 6014-6019, 2021 | 11 | 2021 |
| Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning E Bignon, N Gillet, CH Chan, T Jiang, A Monari, E Dumont Computational and structural biotechnology journal 19, 2861-2869, 2021 | 11 | 2021 |
| Electron and hydrogen atom transfers in the hydride carrier protein EmoB N Gillet, B Levy, V Moliner, I Demachy, A de la Lande Journal of chemical theory and computation 10 (11), 5036-5046, 2014 | 11 | 2014 |
| QM/MM study of l-lactate oxidation by flavocytochrome b 2 N Gillet, JJ Ruiz-Pernia, A de la Lande, B Lévy, F Lederer, I Demachy, ... Physical Chemistry Chemical Physics 18 (23), 15609-15618, 2016 | 10 | 2016 |
| Molecular Dynamics Approach for Capturing Calixarene–Protein Interactions: The Case of Cytochrome C A Bartocci, N Gillet, T Jiang, F Szczepaniak, E Dumont The Journal of Physical Chemistry B 124 (50), 11371-11378, 2020 | 9 | 2020 |
| What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD D Holub, T Kubař, T Mast, M Elstner, N Gillet Physical Chemistry Chemical Physics 21 (22), 11956-11966, 2019 | 9 | 2019 |
| Biological relevance of charge transfer branching pathways in photolyases D Holub, T Lamparter, M Elstner, N Gillet Physical Chemistry Chemical Physics 21 (31), 17072-17081, 2019 | 7 | 2019 |
| Theoretical estimation of redox potential of biological quinone cofactors N Gillet, B Lévy, V Moliner, I Demachy, A de La Lande Journal of Computational Chemistry 38 (18), 1612-1621, 2017 | 6 | 2017 |
| Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation N Gillet, A Bartocci, E Dumont The Journal of Chemical Physics 154 (13), 2021 | 5 | 2021 |
Elise DumontProfessor in Chemistry, Institut de Chimie de Nice, Université Côte d’AzurVerified email at univ-cotedazur.fr
