Today's fantastic keynote "From Protein Structure to Function: Weighted Ensmebles Beyon Machine Learning" by Lillian Chong.

Yesterday's keynote speaker Matthias Heyden on "Sub-Picosecond Timescale Information in Microsecond Simulations".

Matthias Heyden focuses on anharmonic low-frequency vibrations, which play a critical role in #molecular behavior but are often overlooked in harmonic models. His talk will show how sub-picosecond data can reveal key insights — and how data #streaming via #MDAnalysis makes it possible.

@ltchong.bsky.social develops methods to simulate rare but important biological events — leading the team behind @westpasoftware.bsky.social, an #OSS for weighted ensemble (WE) path sampling. Her talk will explore how #WE methods and #ML can uncover hidden protein states and rare transitions.

Making the image not transparent (sorry!) actually shows you the simple Python code that one uses to generate it: Make a MDAnalysis AtomGroup and call the visualize() method.