3 papers
q-bio.QM2026
All-Atom GPCR-Ligand Simulation via Residual Isometric Latent Flow
Jiying Zhang, Shuhao Zhang, Pierre Vandergheynst +1
G-protein-coupled receptors (GPCRs), primary targets for over one-third of approved therapeutics, rely on intricate conformational transitions to transduce signals. While Molecular…
q-bio.BM2025
Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space
Aditya Sengar, Jiying Zhang, Pierre Vandergheynst +1
Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely…
q-bio.BM2025
Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings
Aditya Sengar, Ali Hariri, Daniel Probst +2
Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generat…