Previous studies employed molecular dynamics (MD) simulations to investigate TLR conformation and interaction with modulators. Choudhury et. al. used docking and MD simulations to investigate the binding modes of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) mRNAs to intracellular TLRs 3, 7, 8 and 9 . Shen et. al. combined docking and MD simulations to characterize the interaction between chitin and TLR2 . Ghosh et. al. applied MD simulations to obtain insights about TLR1-TLR2 and TLR2-TLR6 dimer interaction patterns . Gosu et. al. applied MD simulations to study the dynamic behaviour of TLR3-dsRNA complexes . Hossen et. al. applied MD simulations for the in silico design of peptides which could potentially act as TLR5 agonists . Ahmad et. al. applied MD simulations in combination with deep learning to obtain additional insights in the mechanism of binding of Tomaralimab to TLR2 .