Z. F. Brotzakis

MD-LLM-2: A Transferable Language Model of Molecular Dynamics with Physical Conditioning and Explicit Path Probabilities

Molecular dynamics (MD) simulations model the motion of proteins between conformational states, but crossing free energy barriers and sampling multiple thermodynamic conditions remain computationally costly. We recently introduced MD-LLM-1, which showed that language models can generate conformational trajectories at l...