ESMDynamic: Fast and Accurate Prediction of Protein Dynamic Contact Maps from Single Sequences.

ABSTRACT: Understanding conformational dynamics is essential for elucidating protein function, yet most deep learning models in structural biology predict only static structures. Here, we introduce ESMDynamic, a deep learning model that predicts dynamic residue-residue contact probability maps directly from protein sequence. Built on the ESMFold architecture, ESMDynamic is trained on contact fluctuations from experimental structure ensembles and molecular dynamics (MD) simulations, enabling it to capture diverse modes of structural variability without requiring multiple sequence alignments. We benchmark ESMDynamic on two large-scale MD datasets (mdCATH and ATLAS), showing that it matches or outperforms state-of-the-art ensemble prediction models (AlphaFlow, ESMFlow, BioEmu) for transient contact pre

SUBMITTER: Kleiman DE 

PROVIDER: S-EPMC12393515 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature