| Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia CJ Draper-Joyce, R Bhola, J Wang, A Bhattarai, ATN Nguyen, ... Nature 597 (7877), 571-576, 2021 | 115 | 2021 |
| Hotspot mutations in KIT receptor differentially modulate its allosterically coupled conformational dynamics: impact on activation and drug sensitivity I Chauvot de Beauchêne, A Allain, N Panel, E Laine, A Trouvé, P Dubreuil, ... PLoS computational biology 10 (7), e1003749, 2014 | 44 | 2014 |
| Ligand design by targeting a binding site water P Matricon, RR Suresh, ZG Gao, N Panel, KA Jacobson, J Carlsson Chemical science 12 (3), 960-968, 2021 | 42 | 2021 |
| Accurate PDZ/peptide binding specificity with additive and polarizable free energy simulations N Panel, F Villa, EJ Fuentes, T Simonson Biophysical Journal 114 (5), 1091-1102, 2018 | 36 | 2018 |
| Adaptive landscape flattening in amino acid sequence space for the computational design of protein: peptide binding F Villa, N Panel, X Chen, T Simonson The Journal of Chemical Physics 149 (7), 2018 | 25 | 2018 |
| Physics-based computational protein design: an update D Mignon, K Druart, E Michael, V Opuu, S Polydorides, F Villa, T Gaillard, ... The Journal of Physical Chemistry A 124 (51), 10637-10648, 2020 | 22 | 2020 |
| Protein side chain conformation predictions with an MMGBSA energy function T Gaillard, N Panel, T Simonson Proteins: Structure, Function, and Bioinformatics 84 (6), 803-819, 2016 | 22 | 2016 |
| Differential effects of CSF-1R D802V and KIT D816V homologous mutations on receptor tertiary structure and allosteric communication P Da Silva Figueiredo Celestino Gomes, N Panel, E Laine, PG Pascutti, ... PLoS One 9 (5), e97519, 2014 | 20 | 2014 |
| Structure‐Guided Design of G‐Protein‐Coupled Receptor Polypharmacology S Kampen, D Duy Vo, X Zhang, N Panel, Y Yang, M Jaiteh, P Matricon, ... Angewandte Chemie International Edition 60 (33), 18022-18030, 2021 | 18 | 2021 |
| A simple PB/LIE free energy function accurately predicts the peptide binding specificity of the Tiam1 PDZ domain N Panel, YJ Sun, EJ Fuentes, T Simonson Frontiers in molecular biosciences 4, 65, 2017 | 16 | 2017 |
| Computational design of the Tiam1 PDZ domain and its ligand binding D Mignon, N Panel, X Chen, EJ Fuentes, T Simonson Journal of chemical theory and computation 13 (5), 2271-2289, 2017 | 16 | 2017 |
| Characterization of S628N: a novel KIT mutation found in a metastatic melanoma M Vita, JC Tisserand, IC de Beauchêne, N Panel, L Tchertanov, ... JAMA dermatology 150 (12), 1345-1349, 2014 | 12 | 2014 |
| Design of Drug Efficacy Guided by Free Energy Simulations of the β2‐Adrenoceptor N Panel, DD Vo, NA Kahlous, H Hübner, S Tiedt, P Matricon, J Pacalon, ... Angewandte Chemie International Edition 62 (22), e202218959, 2023 | 10 | 2023 |
| Insight on mutation-induced resistance from molecular dynamics simulations of the native and mutated CSF-1R and KIT P Da Silva Figueiredo Celestino Gomes, I Chauvot De Beauchêne, ... PloS one 11 (7), e0160165, 2016 | 9 | 2016 |
| A physics-based energy function allows the computational redesign of a PDZ domain V Opuu, YJ Sun, T Hou, N Panel, EJ Fuentes, T Simonson Scientific reports 10 (1), 11150, 2020 | 8 | 2020 |
| Computational design of PDZ-peptide binding N Panel, F Villa, V Opuu, D Mignon, T Simonson PDZ Mediated Interactions: Methods and Protocols, 237-255, 2021 | 3 | 2021 |
| Computational Protein Design with an MMGBSA Energy Function T Gaillard, N Panel, D Mignon, T Simonson ISQBP President’s meeting 2018, P02, 2018 | | 2018 |
| Accurate PDZ: peptide binding free energies with additive and polarizable free energy simulations T Simonson, F Villa, N Panel Workshop on Free Energy Methods, Kinetics and Markov State Models in Drug Design, 2018 | | 2018 |
| Étude computationnelle du domaine PDZ de Tiam1 N Panel Université Paris Saclay (COmUE), 2017 | | 2017 |
| Protein Sequence Optimization with a Polarizable Force Field: Insights from PDZ Domains JM Litman, YJ Sun, T Hou, SD LuCore, N Panel, T Simonson, EJ Fuentes, ... Biophysical Journal 110 (3), 345a-346a, 2016 | | 2016 |
