The Role of Conformational Changes in TcmN Aromatase/Cyclase in Polyketide Biosynthesis

FILES DESCRIPTION TcmN-Trajectories.tar.gz TcmN-APO – Unbound/free TcmNTcmN-INT – TcmN bound to INT12TcmN-NAR-R-71w – TcmN bound to (R)-Naringenin, starting from docking pose 71wTcmN-NAR-R-586w – TcmN bound to (R)-Naringenin, starting from docking pose 586wTcmN-NAR-S – TcmN bound to (S)-Naringenin *archive*-combtraj-sampled.xtc → 5% regularly sampled trajectory combined from 10 individual replicas*archive*-topology.tpr → Topology file corresponding to the trajectory *archive*-reps.tar.gz -> production files for each replica docking.tar.gz TcmN docking poses with INT12, (R)-Naringenin (71w and 586w) and (S)-Naringenin