Mechanism of Ligand Binding to Theophylline RNA Aptamer

• Published in: Journal of chemical information and modeling Vol. 64; no. 3; pp. 1017 - 1029
• Main Authors: Akhter, Sana, Tang, Zhichao, Wang, Jinan, Haboro, Mercy, Holmstrom, Erik D, Wang, Jingxin, Miao, Yinglong
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.02.2024
• Subjects: Binding; Caffeine; Chemistry; Computer Science; Free energy; Kinetics; Ligands; Molecular dynamics; Pharmaceutical Modeling; Pharmacology & Pharmacy; Rate constants; Simulation; Theophylline

Studying RNA-ligand interactions and quantifying their binding thermodynamics and kinetics are of particular relevance in the field of drug discovery. Here, we combined biochemical binding assays and accelerated molecular simulations to investigate ligand binding and dissociation in RNA using the th...