Metadynamics simulations of ligand binding to GPCRs

Beitrag in einer Fachzeitschrift
(Review-Artikel)


Details zur Publikation

Autorinnen und Autoren: Ibrahim P, Clark T
Zeitschrift: Current Opinion in Structural Biology
Jahr der Veröffentlichung: 2019
Band: 55
Seitenbereich: 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-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

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


Zitierweisen

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: 

Zuletzt aktualisiert 2019-21-05 um 17:08