Publications by authors named "Nicolas Panel"

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Structure-based discovery of positive allosteric modulators of the A adenosine receptor.
Anh T N Nguyen, Nicolas Panel, Duc Duy Vo, Bui San Thai, Ling Yeong Chia

Proc Natl Acad Sci U S A· July 2025

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Design of Drug Efficacy Guided by Free Energy Simulations of the β -Adrenoceptor.
Nicolas Panel, Duc Duy Vo, Nour Aldin Kahlous, Harald Hübner, Stephanie Tiedt

Angew Chem Int Ed Engl· May 2023

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Positive allosteric mechanisms of adenosine A receptor-mediated analgesia.
Christopher J Draper-Joyce, Rebecca Bhola, Jinan Wang, Apurba Bhattarai, Anh T N Nguyen, Nicolas Panel

Nature· September 2021

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Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology.
Stefanie Kampen, Duc Duy Vo, Xiaoqun Zhang, Nicolas Panel, Yunting Yang

Angew Chem Int Ed Engl· August 2021

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Computational Design of PDZ-Peptide Binding.
Nicolas Panel, Francesco Villa, Vaitea Opuu, David Mignon, Thomas Simonson

Methods Mol Biol· June 2021

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Physics-Based Computational Protein Design: An Update.
David Mignon, Karen Druart, Eleni Michael, Vaitea Opuu, Savvas Polydorides, Nicolas Panel

J Phys Chem A· December 2020

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Ligand design by targeting a binding site water.
Pierre Matricon, R Rama Suresh, Zhan-Guo Gao, Nicolas Panel, Kenneth A Jacobson

Chem Sci· November 2020

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

Sci Rep· July 2020

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Adaptive landscape flattening in amino acid sequence space for the computational design of protein:peptide binding.
Francesco Villa, Nicolas Panel, Xingyu Chen, Thomas Simonson

J Chem Phys· August 2018

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

Biophys J· March 2018

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A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain.
Nicolas Panel, Young Joo Sun, Ernesto J Fuentes, Thomas Simonson

Front Mol Biosci· September 2017

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Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT.
Priscila Da Silva Figueiredo Celestino Gomes, Isaure Chauvot De Beauchêne, Nicolas Panel, Sophie Lopez, Paulo De Sepulveda

PLoS One· August 2017

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Computational Design of the Tiam1 PDZ Domain and Its Ligand Binding.
David Mignon, Nicolas Panel, Xingyu Chen, Ernesto J Fuentes, Thomas Simonson

J Chem Theory Comput· May 2017

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Protein side chain conformation predictions with an MMGBSA energy function.
Thomas Gaillard, Nicolas Panel, Thomas Simonson

Proteins· June 2016

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

PLoS One· June 2015

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Characterization of S628N: a novel KIT mutation found in a metastatic melanoma.
Marina Vita, Julie C Tisserand, Isaure Chauvot de Beauchêne, Nicolas Panel, Luba Tchertanov

JAMA Dermatol· December 2014

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Hotspot mutations in KIT receptor differentially modulate its allosterically coupled conformational dynamics: impact on activation and drug sensitivity.
Isaure Chauvot de Beauchêne, Ariane Allain, Nicolas Panel, Elodie Laine, Alain Trouvé

PLoS Comput Biol· July 2014

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