2023

Article Nicolas Panel, Duc Duy Vo, Nour Aldin Kahlous, Harald Hübner, Stephanie Tiedt, Pierre Matricon, Jody Pacalon, Oliver Fleetwood, Stefanie Kampen, Andreas Luttens, Lucie Delemotte, Jan Kihlberg, Peter Gmeiner, Jens Carlsson, Design of Drug Efficacy Guided by Free Energy Simulations of the β2-Adrenoceptor, Angewandte Chemie International Edition, 2023, link

2021

Article Christopher J. Draper-Joyce, Rebecca Bhola, Jinan Wang, Apurba Bhattarai, Anh T. N. Nguyen, India Cowie-Kent, Kelly O’Sullivan, Ling Yeong Chia, Hariprasad Venugopal, Celine Valant, David M. Thal, Denise Wootten, Nicolas Panel, Jens Carlsson, Macdonald J. Christie, Paul J. White, Peter Scammells, Lauren T. May, Patrick M. Sexton, Radostin Danev, Yinglong Miao, Alisa Glukhova, Wendy L. Imlach, Arthur Christopoulos, Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia , Nature, 2021, link

Article Stefanie Kampen, Duc Duy Vo, Xiaoqun Zhang, Nicolas Panel, Yunting Yang, Mariama Jaiteh, Pierre Matricon, Per Svenningsson, Jose Brea, Maria Isabel Loza, Jan Kihlberg, Jens Carlsson, Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology, Angewandte Chemie International Edition, 2021, link

Chapter Nicolas Panel, Francesco Villa, Vaitea Opuu, David Mignon, Thomas Simonson, Computational Design of PDZ-Peptide Binding, PDZ Mediated Interactions: Methods and Protocols, 2021, link

2020

Article Pierre Matricon, R. Rama Suresh, Zhan-Guo Gao, Nicolas Panel, Kenneth A. Jacobson, Jens Carlsson, Ligand design by targeting a binding site water, Chemical Science, 2020, link

Article David Mignon, Karen Druart, Eleni Michael, Vaitea Opuu, Savvas Polydorides, Francesco Villa, Thomas Gaillard, Nicolas Panel, Georgios Archontis, and Thomas Simonson, Physics-Based Computational Protein Design: An Update, Journal of physical chemistry A, 2020, link

Article Vaitea Opuu, Young Joo Sun, Titus Hou, Nicolas Panel , Ernesto J. Fuentes, Thomas Simonson, A physics-based energy function allows the computational redesign of a PDZ domain, Scientific Reports, 2020, link

2018

Article Francesco Villa, Nicolas Panel, Xingyu Chen, Thomas Simonson Adaptive landscape flattening in amino acid sequence space for the computational design of protein:peptide binding, Journal of Chemical Physics, 2018, link

Article Nicolas Panel,Francesco Villa,Ernesto J. Fuentes,Thomas Simonson, Accurate PDZ/Peptide Binding Specificity with Additive and Polarizable Free Energy Simulations, Biophysical Journal, 2018, link

2017

PhD. Thesis Nicolas Panel, Computational study of the Tiam1 PDZ domain, École Polytechnique, 2017, link

Article Nicolas Panel, Young Joo Sun, Ernesto J. Fuentes, Thomas Simonson, A simple PB/LIE free energy function accurately predicts the peptide binding specificity of the Tiam1 PDZ domain , Frontiers in Molecular Biosciences, 2017, link

Article David Mignon*, Nicolas Panel*, Xingyu Chen, Ernesto J. Fuentes, Thomas Simonson, Computational Design of the Tiam1 PDZ Domain and Its Ligand Binding, Journal of Chemical Theory and Computation, 2017, (*co-first authors) link

2016

Article Thomas Gaillard, Nicolas Panel, Thomas Simonson, Protein side chain conformation predictions with an MMGBSA energy function, Proteins: Structure, Function, and Bioinformatics, 2016, link

Article Priscila Da Silva Figueiredo Celestino Gomes, Isaure Chauvot De Beauchêne, Nicolas Panel, Sophie Lopez, Paulo De Sepulveda, Pedro Geraldo Pascutti, Eric Solary, Luba Tchertanov, Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT, PLOS ONE, 2016, link

2014

Article Isaure Chauvot de Beauchêne, Ariane Allain, Nicolas Panel, Elodie Laine, Alain Trouvé, Patrice Dubreuil, Luba Tchertanov. Hotspot mutations in KIT receptor differentially modulate its allosterically coupled conformational dynamics: impact on activation and drug sensitivity, PLOS Computational Biology, 2014, link

Article Priscila Da Silva Figueiredo Celestino Gomes, Nicolas Panel, Elodie Laine, Pedro Geraldo Pascutti, Eric Solary, Luba Tchertanov, Differential effects of CSF-1R D802V and KIT D816V homologous mutations on receptor tertiary structure and allosteric communication, PLOS ONE, 2014, link

Article Marina Vita, Julie C. Tisserand, Isaure Chauvot de Beauchêne, Nicolas Panel, Luba Tchertanov, Julie Agopian, Lenaïg Mescam-Mancini, Bernard Fouet, Béatrice Fournier, Patrice Dubreuil, François Bertucci, Paulo De Sepulveda, Characterization of S628N, a novel KIT mutation found in a metastatic melanoma, JAMA Dermatology, 2014, link