A kinetic ensemble of the Alzheimer's Aβ peptide. - Thomas Löhr; Kai Kohlhoff; Gabriella T. Heller; Carlo Camilloni; Michele Vendruscolo (Nat. Comput. Sci., 2021)

Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation. - Thomas Löhr; Michael Dodds; Lili Cao; Mikhail Kabeshov; Michele Assante; Jon Paul Janet; Marco Klähn; Ola Engkvist (CoRR, 2024)

Estimation of Ligand Binding Free Energy Using Multi-eGO. - Bruno Stegani; Emanuele Scalone; Fran Bacic Toplek; Thomas Löhr; Stefano Gianni; Michele Vendruscolo; Riccardo Capelli; Carlo Camilloni (J. Chem. Inf. Model., 2025)