The Journal of chemical physicsLigandsMolecular Dynamics SimulationProtein BindingProteinsBinding Sites
How to efficiently characterize the interaction pathways of protein-ligand recognition? A comparative analysis on enhanced sampling approaches.
Zhiliang Jiang, Mingyun Shen, Zhe Wang, Sutong Xiang, Qirui Deng, Kexin Xu, Kaimo Yang, Chen Yin, Zihao Wang, Tingjun Hou, Huiyong Sun
Published: 202610.1063/5.0311694
Abstract
It is evidenced that many elaborately designed molecules that can interact well with the binding pocket of their target fail to exhibit activity in wet-lab experiments. This may associate with the interacting process of drug-target recognition. To ef…
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