The weighted ensemble (WE) methodology orchestrates quasi-independent parallel
simulations run with intermittent communication that can enhance sampling of rare events …

Protein–protein interactions form central elements of almost all cellular processes.
Knowledge of the structure of protein–protein complexes but also of the binding affinity is of …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …

Targeted protein degradation (TPD) is a promising approach in drug discovery for degrading
proteins implicated in diseases. A key step in this process is the formation of a ternary …

We seek to completely revise current models of airborne transmission of respiratory viruses
by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a …

The weighted ensemble (WE) family of methods is one of several statistical mechanics-
based path sampling strategies that can provide estimates of key observables (rate …

Roughly half of the drug overdose-related deaths in the United States are related to
synthetic opioids represented by fentanyl which is a potent agonist of mu-opioid receptor …

The development of enhanced sampling methods to investigate rare but important events
has always been a focal point in the molecular simulation field. Such methods often rely on …

Highlights•Advances, common features, and remaining challenges are presented for path
sampling approaches.•Key strengths are the efficient calculation of transition trajectories and …