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)

Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing. - Logan T. Ward; Ganesh Sivaraman; J. Gregory Pauloski; Yadu N. Babuji; Ryan Chard; Naveen Dandu; Paul C. Redfern; Rajeev S. Assary; Kyle Chard; Larry A. Curtiss; Rajeev Thakur; Ian T. Foster (MLHPC@SC, 2021)

Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability. - Andrew S. Lee; Sarah Elliott; Hassan Harb; Logan T. Ward; Ian T. Foster; Larry A. Curtiss; Rajeev S. Assary (J. Chem. Inf. Model., 2024)