Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking.
Juhl PB, Trodler P, Tyagi S, Pleiss J, BMC Struct Biol, 2009 Jun 3 - link

Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking.
Bathelt C, Schmid RD, Pleiss J, J Mol Model, 2002 Nov - link