Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative Bacteria. - Rachael A. Mansbach; Inga V. Leus; Jitender Mehla; Cesar A. López; John K. Walker; Valentin V. Rybenkov; Nicolas W. Hengartner; Helen I. Zgurskaya; S. Gnanakaran (J. Chem. Inf. Model., 2020)

Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations. - Marianna Stampolaki; Ioannis Stylianakis; Helen I. Zgurskaya; Antonios Kolocouris (J. Comput. Aided Mol. Des., 2023)