The NRGTEN Python package: an extensible toolkit for coarse-grained normal mode analysis of proteins, nucleic acids, small molecules and their complexes. - Olivier Mailhot; Rafael Najmanovich (Bioinform., 2021)

Modelling conformational state dynamics and its role on infection for SARS-CoV-2 Spike protein variants. - Natália Teruel; Olivier Mailhot; Rafael J. Najmanovich (PLoS Comput. Biol., 2021)

Sequence-sensitive elastic network captures dynamical features necessary for miR-125a maturation. - Olivier Mailhot; Vincent Frappier; François Major; Rafael J. Najmanovich (PLoS Comput. Biol., 2022)

The DynaSig-ML Python package: automated learning of biomolecular dynamics-function relationships. - Olivier Mailhot; François Major; Rafael Najmanovich (Bioinform., 2023)

Understanding and Predicting Ligand Efficacy in the μ-Opioid Receptor through Quantitative Dynamical Analysis of Complex Structures. - Gabriel T. Galdino; Olivier Mailhot; Rafael Najmanovich (J. Chem. Inf. Model., 2024)

DockOpt: A Tool for Automatic Optimization of Docking Models. - Ian S. Knight; Olivier Mailhot; Khanh G. Tang; John J. Irwin (J. Chem. Inf. Model., 2024)

A Database for Large-Scale Docking and Experimental Results. - Brendan W. Hall; Tia A. Tummino; Khanh G. Tang; Olivier Mailhot; Mar Castanon; John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2025)