Alexander J. Pak

This study uses multiscale simulations and machine learning to show that nanobodies induce local fluctuations in B. anthracis S-layer proteins, leading to lattice-scale disassembly and pathogenicity inhibition.

This paper introduces ASCG, a framework for coarse-graining molecular dynamics that learns reduced variables from atomistic simulations, achieving accurate free energy surfaces and faster timesteps with less training data.