Water network in the binding pocket of fluorinated BPTI-Trypsin complexes - insights from simulation and experiment
L. Wehrhan, J. Leppkes, N. Dimos, B. Loll, B. Koksch, B. G. Keller
The paper investigates how fluorination of amino acid side chains in BPTI affects inhibitor strength by analyzing water networks in the binding pocket using simulations and experiments.
bioRxiv · Jun 17, 2022 · PreprintBiochemistry