DPLM: Dynamics-aware Protein Language Model via contrastive learning between sequence and molecular dynamics simulation trajectory (opens in new tab)

Protein dynamics play a critical role in protein function, yet such important information is missing in many protein language models (PLM). We introduce DPLM, a dynamics-aware protein language model that aligns sequence embeddings with molecular dynamics (MD) trajectory embeddings via contrastive learning. Using MD features encoded by a pretrained video model, DPLM learns sequence representations that correlate with residue-level flexibility and improve protein-level functional clustering com...