Overview

• BioEmu 1.1 emulates millisecond-scale protein structural ensembles in GPU-hours on a single graphics processor, reducing conventional MD simulation times from years to hours.
• The model’s three-stage training draws on more than 200 ms of MD simulations, static structures and 500,000 experimental stability measurements.
• In benchmark tests, BioEmu 1.1 predicts relative free energies and protein stability changes with errors below 1 kcal/mol and correlation scores above 0.6.
• BioEmu 1.1 captures diverse functional dynamics, including large-scale domain motions, local unfolding events and cryptic binding-pocket formation.
• Microsoft has released over 100 ms of MD simulation data covering thousands of proteins and mutants alongside the Science publication.