The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. - Ioannis Stylianakis; Ariella Shalev; Steve Scheiner; Michael P. Sigalas; Isaiah T. Arkin; Nicholas M. Glykos; Antonios Kolocouris (J. Comput. Chem., 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)

Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory. - Ioannis Stylianakis; Nikolaos Zervos; Jenn-Huei Lii; Dimitrios A. Pantazis; Antonios Kolocouris (J. Comput. Aided Mol. Des., 2023)

Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory. - Ioannis Stylianakis; Nikolaos Zervos; Jenn-Huei Lii; Dimitrios A. Pantazis; Antonios Kolocouris (J. Comput. Aided Mol. Des., 2023)