Molecular dynamics simulation of the inhibition mechanism of factor XIa by Milvexian-like macrocyclic inhibitors
Qinqin Li, Hao Zhang, Shanshan Guan, Juan Du, Yurou Zhang, Song Wang
Topics & Concepts
ChemistryMolecular dynamicsHydrogen bondStereochemistryHydrophobic effectRing (chemistry)Combinatorial chemistryComputational chemistryBiochemistryMoleculeOrganic chemistryCoagulation, Bradykinin, Polyphosphates, and AngioedemaEnzyme function and inhibitionProtease and Inhibitor Mechanisms