Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
Calderón, Jacqueline C., Plut, Eva, Keller, Max, Cabrele, Chiara, Reiser, Oliver, Gervasio, Francesco L.
and Clark, Timothy
(2024)
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors.
Journal of Chemical Information and Modeling 64 (1), pp. 205-218.
Date of publication of this fulltext: 18 Mar 2025 10:04
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| Item type | Article | ||||
| Journal or Publication Title | Journal of Chemical Information and Modeling | ||||
| Publisher: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Place of Publication: | WASHINGTON | ||||
| Volume: | 64 | ||||
| Number of Issue or Book Chapter: | 1 | ||||
| Page Range: | pp. 205-218 | ||||
| Date | 2024 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Organische Chemie > Lehrstuhl Prof. Dr. Oliver Reiser | ||||
| Identification Number |
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| Keywords | NEUROPEPTIDE-Y; UCSF CHIMERA; N-TERMINUS; BINDING; NEUROTENSIN; DISCOVERY; AFFINITY; ARGININE; VISUALIZATION; PHARMACOLOGY; | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 75697 |
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