Molecular dynamics simulations reveal the selectivity mechanism of structurally similar agonists to TLR7 and TLR8
X. Wang, Y. Chen, S. Zhang, J. N. Deng
The paper uses molecular dynamics simulations to analyze how three imidazoquinoline agonists selectively bind to TLR7 and TLR8, revealing van der Waals interactions as key to their selectivity.
bioRxiv · Nov 15, 2021Immunology