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q-bio.BM2026
MD-LLM-2: A Transferable Language Model of Molecular Dynamics with Physical Conditioning and Explicit Path Probabilities
Mhd Hussein Murtada, Z. Faidon Brotzakis, Michele Vendruscolo
Molecular dynamics (MD) simulations model the motion of proteins between conformational states, but crossing free energy barriers and sampling multiple thermodynamic conditions rem…
q-bio.BM2025★ 1 cited
MD-LLM-1: A Large Language Model for Molecular Dynamics
Mhd Hussein Murtada, Z. Faidon Brotzakis, Michele Vendruscolo
Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems o…