Comparative binding energy analysis of haloalkane dehalogenase substrates: modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations.
Kmunicek J, Bohac M, Luengo S, Gago F, Wade RC, Damborsky J, J Comput Aided Mol Des, 2003 May-Jun - link

Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2).
Garcia-Nieto R, Perez C, Gago F, J Comput Aided Mol Des, 2000 Feb - link