Molecular docking of balanol to dynamics snapshots of protein kinase A.
Wong CF, Kua J, Zhang Y, Straatsma TP, McCammon JA, Proteins, 2005 Dec 1 - link

Studying the roles of W86, E202, and Y337 in binding of acetylcholine to acetylcholinesterase using a combined molecular dynamics and multiple docking approach.
Kua J, Zhang Y, Eslami AC, Butler JR, McCammon JA, Protein Sci, 2003 Dec - link

Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach.
Kua J, Zhang Y, McCammon JA, J Am Chem Soc, 2002 Jul 17 - link