Docking for molecules that bind in a symmetric stack with SymDOCK
M. S. Smith, I. S. Knight, R. C. Kormos, J. G. Pepe, P. Kunach, M. I. Diamond, S. H. Shahmoradian, J. I. Irwin, W. F. DeGrado, B. K. Shoichet
SymDOCK is a docking method that exploits symmetry in amyloid fibrils to predict ligand stacking, successfully reproducing known structures and predicting a new one before its determination.
bioRxiv · Oct 27, 2023Biophysics