Synthesis, antibacterial activities and molecular docking studies of peptide and Schiff bases as targeted antibiotics.
Cheng K, Zheng QZ, Qian Y, Shi L, Zhao J, Zhu HL, Bioorg Med Chem, 2009 Dec 1 - link

MD simulations of anthrax edema factor: calmodulin complexes with mutations in the edema factor "switch a" region and docking of 3'-deoxy ATP into the adenylyl cyclase active site of wild-type and mutant edema factor variants.
Zhao J, Roy SA, Nelson DJ, J Biomol Struct Dyn, 2003 Oct - link