A. García Martínez

Tuning the ZIKV NS3 Helicase Motor Activity through Magnesium Coordination and RNA-Driven Allostery.

Viral NS3 helicases convert the chemical energy of ATP hydrolysis into directional motion along nucleic acids, but the molecular basis of this coupling remains unclear. Here, we combine AI-based structural modeling, molecular dynamics simulations, and hybrid QM/MM free energy calculations to investigate ATP hydrolysis...