Selected publications, all recent years:

Du, J.; Sun, H.; Xi, L.; Li, J.; Yang, Y.; Liu, H.; Yao, X., "Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and Prime/MM-GBSA calculation," J. Comp. Chem., 2011, Article ASAP

Benltifa, M.; Hayes, J. M.; Vidal, S.; Gueyrard, D.; Goekjian, P. G.; Praly, J.; Kizilis, G.; Tiraidis, C.; Alexacou, K.; Chrysina, E. D.; Zographos, S. E.; Leonidas, D. D.; Archontis, G.; Oikonomakos, N. G., "Glucose-based spiro-isoxazolines: A new family of potent glycogen phosphorylase inhibitors," Bioorg. and Med. Chem., 2009, 17, 7368–7380.

ö  Cho, A. E.; Rinaldo, D., "Extension of QM/MM docking and its applications to metalloproteins," J. Comput. Chem., 2009, 30, 2609–2616.

Chung, J. Y.; Hah, J.; Cho, A. E., "Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites," J. Chem. Inf. Model., 2009, 49, 2382–2387.

Rasmussen, B. S.; Pedersen, J. M.; Sørensen, J.; Egebjerg, J.; Schiøtt, B.; Mortensen, K. K.; Skrydstrup, T., " Enantioselective Proteins: Selection, Binding Studies and Molecular Modeling of Antibodies with Affinity towards Hydrophobic BINOL Derivatives," ChemBioChem, 2007, 8, 1974-1980.

ö  Cho, A. E.; Guallar, V.; Berne, B.; Friesner, R. A., "Importance of Accurate Charges in Molecular Docking: Quantum Mechanical/Molecular Mechanical (QM/MM) Approach," J. Comput. Chem., 2005, 26, 915-931