Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation

► This study explored NS1A-dsRNA recognition mechanism. ► By MM-GBSA calculation, the driving force for NS1A-dsRNA binding was presented. ► Seventeen hotspot residues from NS1A were identified. ► The origin of decrease of binding affinity for different NS1A mutants is different.