An Electrostatic Funnel in the GABA-Binding Pathway. - Timothy S. Carpenter; Felice C. Lightstone (PLoS Comput. Biol., 2016)

A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer. - Francesco Di Natale; Harsh Bhatia; Timothy S. Carpenter; Chris Neale; Sara Kokkila Schumacher; Tomas Oppelstrup; Liam Stanton; Xiaohua Zhang; Shiv Sundram; Thomas R. W. Scogland; Gautham Dharuman; Michael P. Surh; et al. (SC, 2019)

Generalizable coordination of large multiscale workflows: challenges and learnings at scale. - Harsh Bhatia; Francesco Di Natale; Joseph Y. Moon; Xiaohua Zhang; Joseph R. Chavez; Fikret Aydin; Christopher B. Stanley; Tomas Oppelstrup; Chris Neale; Sara Kokkila Schumacher; Dong H. Ahn; Stephen Herbein; et al. (SC, 2021)

Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations. - Harsh Bhatia; Timothy S. Carpenter; Helgi I. Ingólfsson; Gautham Dharuman; Piyush Karande; Shusen Liu 001; Tomas Oppelstrup; Chris Neale; Felice C. Lightstone; Brian Van Essen; James N. Glosli; Peer-Timo Bremer (Nat. Mach. Intell., 2021)

Machine Learning-driven Multiscale MD Workflows: The Mini-MuMMI Experience. - Loïc Pottier; Konstantia Georgouli; Timothy S. Carpenter; Fikret Aydin; Jeremy O. B. Tempkin; Dwight V. Nissley; Frederick H. Streitz; Thomas R. W. Scogland; Peer-Timo Bremer; Felice C. Lightstone; Helgi I. Ingólfsson (CoRR, 2025)