Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations

por Stampolaki, Marianna, Stylianakis, Ioannis, Zgurskaya, Helen I., Kolocouris, Antonios
Publicado 2023

Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

por Stylianakis, Ioannis, Zervos, Nikolaos, Lii, Jenn-Huei, Pantazis, Dimitrios A., Kolocouris, Antonios
Publicado 2023

Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

por Stylianakis, Ioannis, Zervos, Nikolaos, Lii, Jenn-Huei, Pantazis, Dimitrios A., Kolocouris, Antonios
Publicado 2023