Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe; Chuong Nguyen; Luciana Capece; Zung Hoang; Alejandro Giorgetti; Paolo Carloni

doi:10.1371/journal.pone.0047332

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Peer-reviewed

Research Article

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe ,

Contributed equally to this work with: Michael Leguèbe, Chuong Nguyen, Luciana Capece

Affiliations INRIA Bordeaux Sud-Ouest, Institut de Mathématiques de Bordeaux, Talence, France, Computational Biophysics, German Research School for Simulation Sciences, Jülich, Germany
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Chuong Nguyen ,

Contributed equally to this work with: Michael Leguèbe, Chuong Nguyen, Luciana Capece

Affiliations Computational Biophysics, German Research School for Simulation Sciences, Jülich, Germany, JARA - High-Performance Computing, Jülich, Germany
⨯
Luciana Capece ,

Contributed equally to this work with: Michael Leguèbe, Chuong Nguyen, Luciana Capece

Affiliations Computational Biophysics, German Research School for Simulation Sciences, Jülich, Germany, JARA - High-Performance Computing, Jülich, Germany, International Centre for Genetic Engineering and Biotechnology, Trieste, Italy
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Zung Hoang,

Affiliation Vietnam National University Ho Chi Minh City, Ho Chi Minh City, Vietnam
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Alejandro Giorgetti ,

* E-mail: alejandro.giorgetti@univr.it

Affiliations Computational Biophysics, German Research School for Simulation Sciences, Jülich, Germany, JARA - High-Performance Computing, Jülich, Germany, Department of Biotechnology, University of Verona, Verona, Italy
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Paolo Carloni

Affiliations Computational Biophysics, German Research School for Simulation Sciences, Jülich, Germany, JARA - High-Performance Computing, Jülich, Germany, Institute for Advanced Simulation, IAS-5 Intitute for Computational Biomedicine, Forschungszentrum Jülich, Jülich, Germany
⨯

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe,
Chuong Nguyen,
Luciana Capece,
Zung Hoang,
Alejandro Giorgetti,
Paolo Carloni

Published: October 19, 2012
https://doi.org/10.1371/journal.pone.0047332

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