Adding Human-scale Access to Molecular Dynamics Simulation Infrastructure
May 22, 2025Lawrence Livermore National Laboratory Computer Science/Mathematics, 2024–25
Liaison(s): Fikret Aydin, Helgi Ingolfsson, Frederick H. Streitz ’83, P’13, P’13
Advisor(s): Naim Matasci
Students(s): Bryce Tu Chi, Stephanie Fulcar, Jonathan Ipe, Olivia Schleifer, Rohan Subramanian (TL-S), Claire Vlases (TL-F)
Lawrence Livermore National Laboratory conducts molecular dynamics simulations of protein-membrane interactions, which are highly relevant in cancer but cannot be directly experimentally observed. Recent work on ultra coarse-grained simulations enables longer timescales and more diverse conformations that would be impossible at the atomic scale. In response, the Clinic team developed automated workflows to integrate ultra coarse-grained simulations into a multiscale infrastructure. Additionally, the team worked on making this software more accessible to new users on smaller computing systems, enabling cross-institutional collaboration.