2 papers
q-bio.BM2021
Towards Conditional Generation of Minimal Action Potential Pathways for Molecular Dynamics
John Kevin Cava, John Vant, Nicholas Ho +4
In this paper, we utilized generative models, and reformulate it for problems in molecular dynamics (MD) simulation, by introducing an MD potential energy component to our generati…
cond-mat.soft2013
Hierarchical Multiscale Modeling of Macromolecules and their Assemblies
Peter Ortoleva, Abhishek Singharoy, Stephen Pankavich
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibratio…