Kaining Liu

The paper shows that ensemble tests can overstate evidence of learned dynamics in protein conformational generators by demonstrating that agreement with equilibrium ensembles does not ensure accurate dynamics.

The paper provides a resource of 1,079 post-translationally modified protein systems with molecular dynamics simulations and descriptors for research and method evaluation.

ProteinFlux predicts protein conformational dynamics influenced by post-translational modifications using a generative framework, outperforming traditional methods in speed and accuracy.