Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteinsHelgi I. IngolfssonChris Nealeet al.2022PNAS
DdcMD: A fully GPU-accelerated molecular dynamics program for the Martini force fieldXiaohua ZhangShiv Sundramet al.2020Journal of Chemical Physics
Preparation and optimization of a diverse workload for a large-scale heterogeneous systemI. KarlinYoonho Parket al.2019SC 2019
A massively parallel infrastructure for adaptive multiscale simulations: Modeling RAS initiation pathway for cancerFrancesco Di NataleHarsh Bhatiaet al.2019SC 2019