2011 selected publications:

Rapp, C.; Kalyanaraman, C.; Schiffmiller, A.; Schoenbrun, E.L.; Jacobson, M.P.,  “A molecular mechanics approach to modeling protein–ligand interactions: Relative binding affinities in congeneric series,” J. Chem. Inf. Model., 2011, 51, 1634-47.

Wu, D.; Wang, Q.; Assary, R.S.; Broadbelt, L.J.; Krilov, G., “A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate,” J. Chem. Inf. Model., 2011, 51, 1634-47.

Goldfeld, D.A.; Zhu, K.; Beuming, T.; Friesner, R.A., "Successful prediction of the intra- and extracellular loops of four G-protein-coupled receptors," PNAS, 2011, ASAP.

Yoo, J.; Medina-Franco, J.L., "Homology modeling, docking and structure-based pharmacophore of inhibitors of DNA methyltransferase," J. Comput. Aided Mol. Des., 2011, 25, 555-567.

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, 13, 2800-2809.

Tron, C.; Cherrier, M.V.; Amara, P.; Martin, L.; Fauth, F.; Fraga, E. et al., "Further Characterization of the [Fe-Fe]-Hydrogenase Maturase  HydG," Eur. J. Inorg. Chem., 2011, 7, 1121–1127.