Role of protein flexibility in the design of Bcl-XL targeting agents: insight from molecular dynamics. - William Novak; Hongming Wang; Goran Krilov (J. Comput. Aided Mol. Des., 2009)

A Computational Approach To Design and Evaluate Enzymatic Reaction Pathways: Application to 1-Butanol Production from Pyruvate. - Di Wu; Qin Wang; Rajeev S. Assary; Linda J. Broadbelt; Goran Krilov (J. Chem. Inf. Model., 2011)

Predicting GPCR Promiscuity Using Binding Site Features. - Anat Levit; Thijs Beuming; Goran Krilov; Woody Sherman; Masha Y. Niv (J. Chem. Inf. Model., 2014)

Accurate Binding Free Energy Predictions in Fragment Optimization. - Thomas B. Steinbrecher; Markus K. Dahlgren; Daniel Cappel; Teng Lin; Lingle Wang; Goran Krilov; Robert Abel; Richard A. Friesner; Woody Sherman (J. Chem. Inf. Model., 2015)