Machine-guided path sampling to discover mechanisms of molecular self-organization. - Hendrik Jung; Roberto Covino; A. Arjun; Christian Leitold; Christoph Dellago; Peter G. Bolhuis; Gerhard Hummer (Nat. Comput. Sci., 2023)

asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems. - Hendrik Jung; Gerhard Hummer (J. Open Source Softw., 2025)