Abstract
Molecular dynamics is a state of the art computational tool for the investigation of biophysics phenomenon at a molecular scale, as it enables the modeling of dynamic processes, such as conformational motions, molecular solvation and ligand binding. The recent advances in structural biology have led to a bloom in published G-protein-coupled receptor structures, representing a solid and valuable resource for molecular dynamics studies. During the last decade, indeed, a plethora of physiological and pharmacological facets of this membrane protein superfamily have been addressed by means of molecular dynamics simulations, including the activation mechanism, allosterism and, very recently, biased signaling. Here, we try to recapitulate some of the main contributions that molecular dynamics has recently produced in the field.
Original language | English |
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Pages (from-to) | 599-610 |
Number of pages | 12 |
Journal | Future Medicinal Chemistry |
Volume | 11 |
Issue number | 6 |
Early online date | 19 Mar 2019 |
DOIs | |
Publication status | Published - Mar 2019 |
Externally published | Yes |
Bibliographical note
This work is licensed under the Creative Commons Attribution 4.0 License.Keywords
- allosterism
- biased agonism
- class B GPCRs
- GPCRs
- ligand binding
- molecular dynamics
- solvation
ASJC Scopus subject areas
- Molecular Medicine
- Pharmacology
- Drug Discovery