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.

中文翻译：

---

配体结合GPCR的元动力学模拟。

描述了配体与A类GPCR结合的元动力学模拟技术的最新进展，并阐明了获得的结果。计算协议充分利用了现代的大规模并行硬件，对绑定/取消绑定过程例程进行了仿真。模拟揭示了配体结合途径的空前细节，包括许多情况下的多个结合位点。结合的自由能被很好地再现，并且模拟允许预测配体的功效（激动剂，拮抗剂等）。