EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic
Interpolants
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic
Interpolants
Mapping the conformational dynamics of proteins is crucial for elucidating their functional mechanisms. While Molecular Dynamics (MD) simulation enables detailed time evolution of protein motion, its computational toll hinders its use in practice. To address this challenge, multiple deep learning models for reproducing and accelerating MD have been proposed drawing …