Available Data for manuscript: "Multi-stage Molecular Simulation Design of Novel Tryptophan-Modified Neonicotinoids Targeting nAChR with Enhanced π-π Interactions and Binding Affinity".

Supporting Data for manuscript: "Multi-stage Molecular Simulation Design of Novel Tryptophan-Modified Neonicotinoids Targeting nAChR with Enhanced π-π Interactions and Binding Affinity".

Supplementary Information - 1 (1).docx. Metrics and derived data from molecular dynamics simulations.

Supplementary Information - 2 (1).xlsx. Docking scores and Raw data.