Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water
Siva Dasetty,
Maximilian Topel,
Yifeng Oliver Tang
et al.
Abstract:Approaches to tackle the wide and growing variety of highly persistent per-and polyfluoroalkyl substances (PFAS) are of pressing global need because of their detrimental human health effects, such as cancer, birth defects, and hormone imbalance. Sensitive, selective, and easy-to-use real-time sensors to monitor and detect PFAS and sorbents to extract them are critical to meeting governmentmandated environmental concentrations. In this work, we combine allatom molecular dynamics simulations, enhanced sampling, … Show more
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