Patrick Barth

Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space

Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined...

Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space

Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings

Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings

Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generative models...

All-Atom GPCR-Ligand Dynamics Simulation via a Residual Latent Flow Mode

G-protein-coupled receptors (GPCRs), which are targeted by over one-third of approved drugs, undergo intricate conformational transitions to transduce signals. While Molecular Dynamics (MD) is...