Deep generative modeling of temperature-dependent structural ensembles of proteins.

ABSTRACT: Deep learning has revolutionized protein structure prediction, but capturing conformational ensembles and structural variability remains an open challenge. While molecular dynamics (MD) is the foundation method for simulating biomolecular dynamics, it is computationally expensive. Recently, deep learning models trained on MD have made progress in generating structural ensembles at reduced cost. However, they remain limited in modeling atomistic details and, crucially, incorporating the effect of environmental factors. Here, we present aSAM (atomistic structural autoencoder model), a latent diffusion model trained on MD to generate heavy atom protein ensembles. Unlike most methods, aSAM models atoms in a latent space, greatly facilitating accurate sampling of side chain and backbone torsion

SUBMITTER: Janson G 

PROVIDER: S-EPMC11952339 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature