Characterization of disordered proteins with ENSEMBLE. - Mickaël Krzeminski; Joseph A. Marsh; Chris Neale; Wing Yiu Choy; Julie D. Forman-Kay (Bioinform., 2013)

Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA. - Chris Neale; Nilmadhab Chakrabarti; Pawel Pomorski; Emil F. Pai; Régis Pomès (PLoS Comput. Biol., 2015)

Molecular recognition and packing frustration in a helical protein. - Loan Huynh; Chris Neale; Régis Pomès; Hue Sun Chan (PLoS Comput. Biol., 2017)

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)

The RIT1 C-terminus associates with lipid bilayers via charge complementarity. - Amy D. Migliori; Lara A. Patel; Chris Neale (Comput. Biol. Chem., 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)

GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation. - Lara A. Patel; Timothy J. Waybright; Andrew G. Stephen; Chris Neale (Comput. Biol. Chem., 2023)