Metadynamics simulations of ligand binding to GPCRs

Journal article
(Review article)


Publication Details

Author(s): Ibrahim P, Clark T
Journal: Current Opinion in Structural Biology
Publication year: 2019
Volume: 55
Pages range: 129-137
ISSN: 0959-440X


Abstract

Recent developments in metadynamics simulation techniques for ligand binding to Class A GPCRs are described and the results obtained elucidated. The computational protocol makes good use of modern massively parallel hardware, making simulations of the binding/unbinding process routine. The simulations reveal unprecedented details of the ligand-binding pathways, including multiple binding sites in many cases. Free energies of binding are reproduced very well and the simulations allow prediction of the efficacy (agonist, antagonist etc.)of ligands.


FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Ibrahim, Passainte
Computer-Chemie-Centrum


How to cite

APA:
Ibrahim, P., & Clark, T. (2019). Metadynamics simulations of ligand binding to GPCRs. Current Opinion in Structural Biology, 55, 129-137. https://dx.doi.org/10.1016/j.sbi.2019.04.002

MLA:
Ibrahim, Passainte, and Timothy Clark. "Metadynamics simulations of ligand binding to GPCRs." Current Opinion in Structural Biology 55 (2019): 129-137.

BibTeX: 

Last updated on 2019-21-05 at 17:08