Binding interaction analysis of the active site and its inhibitors for neuraminidase (N1 subtype) of human influenza virus by the integration of molecular docking, FMO calculation and 3D-QSAR CoMFA modeling.
Zhang Q, Yang J, Liang K, Feng L, Li S, Wan J, Xu X, Yang G, Liu D, Yang S, J Chem Inf Model, 2008 Sep - link

Rational design based on bioactive conformation analysis of pyrimidinylbenzoates as acetohydroxyacid synthase inhibitors by integrating molecular docking, CoMFA, CoMSIA, and DFT calculations.
He YZ, Li YX, Zhu XL, Xi Z, Niu C, Wan J, Zhang L, Yang GF, J Chem Inf Model, 2007 Nov-Dec - link

Molecular docking and three-dimensional quantitative structure-activity relationship studies on the binding modes of herbicidal 1-(substituted phenoxyacetoxy)alkylphosphonates to the E1 component of pyruvate dehydrogenase.
Peng H, Wang T, Xie P, Chen T, He HW, Wan J, J Agric Food Chem, 2007 Mar 7 - link