Molecular Dynamics Trajectory Movies and Cluster-Resolved Data for Five Flaviviral NS5–Ligand Complexes

<p dir="ltr">This dataset contains molecular dynamics (MD) trajectory movies and associated cluster-resolved data for five flaviviral NS5–ligand complexes investigated using molecular dynamics, binding-site-guided conformational clustering, quantum mechanics/molecular mechanics (QM/MM) calculations, and local vibrational mode analysis (LMA).</p><p dir="ltr">The five systems are: (1) dengue virus (DENV)–Fungisterol, (2) Zika virus (ZIKV)–Curcumin, (3) West Nile virus (WNV)–Cholic acid, (4) yellow fever virus (YFV)–Fungisterol, and (5) Japanese encephalitis virus (JEV)–Cholic acid.</p><p dir="ltr">Each selected complex was subjected to molecular dynamics simulation, and binding-site-guided clustering was subsequently used to identify five representative ligand–binding-pocket conformations (C1–C5).

These representative structures were used for subsequent QM/MM and local vibrational mode analyses to characterize conformational variation in the noncovalent ligand–protein interaction networks.</p><p dir="ltr">The deposited MD movies provide visualization of the conformational dynamics sampled by the five selected systems. Associated machine-readable data provide information supporting the conformational clustering and interaction analyses reported in the accompanying manuscript.</p><p dir="ltr">The large trajectory visualization files are deposited through Figshare rather than included directly in the Supporting Information of the manuscript.</p>