Ibrahim P, Clark T (2019)
Publication Type: Journal article, Review article
Publication year: 2019
Book Volume: 55
Pages Range: 129-137
DOI: 10.1016/j.sbi.2019.04.002
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.
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.
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