A physics-based energy function allows the computational redesign of a PDZ domain
Opuu, Vaitea, Sun, Young Joo, Hou, Titus, Panel, Nicolas, Fuentes, Ernesto J., Simonson, Thomas
Published in Scientific reports (07.07.2020)
Published in Scientific reports (07.07.2020)
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Journal Article
Hotspot mutations in KIT receptor differentially modulate its allosterically coupled conformational dynamics: impact on activation and drug sensitivity
Chauvot de Beauchêne, Isaure, Allain, Ariane, Panel, Nicolas, Laine, Elodie, Trouvé, Alain, Dubreuil, Patrice, Tchertanov, Luba
Published in PLoS computational biology (01.07.2014)
Published in PLoS computational biology (01.07.2014)
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Journal Article
Differential effects of CSF-1R D802V and KIT D816V homologous mutations on receptor tertiary structure and allosteric communication
Da Silva Figueiredo Celestino Gomes, Priscila, Panel, Nicolas, Laine, Elodie, Pascutti, Pedro Geraldo, Solary, Eric, Tchertanov, Luba
Published in PloS one (14.05.2014)
Published in PloS one (14.05.2014)
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Journal Article
Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT
Da Silva Figueiredo Celestino Gomes, Priscila, Chauvot De Beauchêne, Isaure, Panel, Nicolas, Lopez, Sophie, De Sepulveda, Paulo, Geraldo Pascutti, Pedro, Solary, Eric, Tchertanov, Luba
Published in PloS one (28.07.2016)
Published in PloS one (28.07.2016)
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Journal Article
Protein side chain conformation predictions with an MMGBSA energy function
Gaillard, Thomas, Panel, Nicolas, Simonson, Thomas
Published in Proteins, structure, function, and bioinformatics (01.06.2016)
Published in Proteins, structure, function, and bioinformatics (01.06.2016)
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Journal Article
Accurate PDZ/Peptide Binding Specificity with Additive and Polarizable Free Energy Simulations
Panel, Nicolas, Villa, Francesco, Fuentes, Ernesto J., Simonson, Thomas
Published in Biophysical journal (13.03.2018)
Published in Biophysical journal (13.03.2018)
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Journal Article
Computational Design of PDZ-Peptide Binding
Panel, Nicolas, Villa, Francesco, Opuu, Vaitea, Mignon, David, Simonson, Thomas
Published in Methods in molecular biology (Clifton, N.J.) (2021)
Published in Methods in molecular biology (Clifton, N.J.) (2021)
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Journal Article
Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia
Draper-Joyce, Christopher J., Bhola, Rebecca, Wang, Jinan, Bhattarai, Apurba, Nguyen, Anh T. N., Cowie-Kent, India, O’Sullivan, Kelly, Chia, Ling Yeong, Venugopal, Hariprasad, Valant, Celine, Thal, David M., Wootten, Denise, Panel, Nicolas, Carlsson, Jens, Christie, Macdonald J., White, Paul J., Scammells, Peter, May, Lauren T., Sexton, Patrick M., Danev, Radostin, Miao, Yinglong, Glukhova, Alisa, Imlach, Wendy L., Christopoulos, Arthur
Published in Nature (London) (23.09.2021)
Published in Nature (London) (23.09.2021)
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Journal Article
Physics-Based Computational Protein Design: An Update
Mignon, David, Druart, Karen, Michael, Eleni, Opuu, Vaitea, Polydorides, Savvas, Villa, Francesco, Gaillard, Thomas, Panel, Nicolas, Archontis, Georgios, Simonson, Thomas
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.12.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.12.2020)
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Journal Article
Design of Drug Efficacy Guided by Free Energy Simulations of the β2‐Adrenoceptor
Panel, Nicolas, Vo, Duc Duy, Kahlous, Nour Aldin, Hübner, Harald, Tiedt, Stephanie, Matricon, Pierre, Pacalon, Jody, Fleetwood, Oliver, Kampen, Stefanie, Luttens, Andreas, Delemotte, Lucie, Kihlberg, Jan, Gmeiner, Peter, Carlsson, Jens
Published in Angewandte Chemie International Edition (22.05.2023)
Published in Angewandte Chemie International Edition (22.05.2023)
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Journal Article
Ligand design by targeting a binding site water
Matricon, Pierre, Suresh, R. Rama, Gao, Zhan-Guo, Panel, Nicolas, Jacobson, Kenneth A, Carlsson, Jens
Published in Chemical science (Cambridge) (19.11.2020)
Published in Chemical science (Cambridge) (19.11.2020)
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Journal Article
Design of Drug Efficacy Guided by Free Energy Simulations of the β 2 -Adrenoceptor
Panel, Nicolas, Vo, Duc Duy, Kahlous, Nour Aldin, Huebner, Harald, Tiedt, Stephanie, Matricon, Pierre, Pacalon, Jody, Fleetwood, Oliver, Kampen, Stefanie, Luttens, Andreas, Delemotte, Lucie, Kihlberg, Jan, Gmeiner, Peter, Carlsson, Jens
Published in Angewandte Chemie International Edition (2023)
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Published in Angewandte Chemie International Edition (2023)
Journal Article
Design of Drug Efficacy Guided by Free Energy Simulations of the β 2 -Adrenoceptor
Panel, Nicolas, Vo, Duc Duy, Kahlous, Nour Aldin, Hübner, Harald, Tiedt, Stephanie, Matricon, Pierre, Pacalon, Jody, Fleetwood, Oliver, Kampen, Stefanie, Luttens, Andreas, Delemotte, Lucie, Kihlberg, Jan, Gmeiner, Peter, Carlsson, Jens
Published in Angewandte Chemie International Edition (2023)
Published in Angewandte Chemie International Edition (2023)
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Journal Article
Computational Design of the Tiam1 PDZ Domain and Its Ligand Binding
Mignon, David, Panel, Nicolas, Chen, Xingyu, Fuentes, Ernesto J, Simonson, Thomas
Published in Journal of chemical theory and computation (09.05.2017)
Published in Journal of chemical theory and computation (09.05.2017)
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Journal Article
Structure‐Guided Design of G‐Protein‐Coupled Receptor Polypharmacology
Kampen, Stefanie, Duy Vo, Duc, Zhang, Xiaoqun, Panel, Nicolas, Yang, Yunting, Jaiteh, Mariama, Matricon, Pierre, Svenningsson, Per, Brea, Jose, Loza, Maria Isabel, Kihlberg, Jan, Carlsson, Jens
Published in Angewandte Chemie International Edition (09.08.2021)
Published in Angewandte Chemie International Edition (09.08.2021)
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Journal Article
Positive allosteric mechanisms of adenosine A.sub.1 receptor-mediated analgesia
Draper-Joyce, Christopher J, Bhola, Rebecca, Wang, Jinan, Bhattarai, Apurba, Nguyen, Anh T. N, Cowie-Kent, India, O'Sullivan, Kelly, Chia, Ling Yeong, Venugopal, Hariprasad, Valant, Celine, Thal, David M, Wooten, Denise, Panel, Nicolas, Carlsson, Jens, Christie, Macdonald J, White, Paul J, Scammells, Peter
Published in Nature (London) (23.09.2021)
Published in Nature (London) (23.09.2021)
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Journal Article
Positive allosteric mechanisms of adenosine A(1) receptor-mediated analgesia
Draper-Joyce, Christopher J., Bhola, Rebecca, Wang, Jinan, Bhattarai, Apurba, Nguyen, Anh T. N., Cowie-Kent, India, O'Sullivan, Kelly, Chia, Ling Yeong, Venugopal, Hariprasad, Valant, Celine, Thal, David M., Wootten, Denise, Panel, Nicolas, Carlsson, Jens, Christie, Macdonald J., White, Paul J., Scammells, Peter, May, Lauren T., Sexton, Patrick M., Danev, Radostin, Miao, Yinglong, Glukhova, Alisa, Imlach, Wendy L., Christopoulos, Arthur
Published in Nature (London) (2021)
Published in Nature (London) (2021)
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Journal Article
Design of Drug Efficacy Guided by Free Energy Simulations of the β 2 ‐Adrenoceptor
Panel, Nicolas, Vo, Duc Duy, Kahlous, Nour Aldin, Hübner, Harald, Tiedt, Stephanie, Matricon, Pierre, Pacalon, Jody, Fleetwood, Oliver, Kampen, Stefanie, Luttens, Andreas, Delemotte, Lucie, Kihlberg, Jan, Gmeiner, Peter, Carlsson, Jens
Published in Angewandte Chemie (22.05.2023)
Published in Angewandte Chemie (22.05.2023)
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Journal Article