MD simulations were limited to 100 ns duration, which may not be sufficient to capture long-timescale conformational changes or binding kinetics relevant to drug efficacy.

The gap

Consensus across the literature

Supporting evidence — 3 representative gaps

• A high-affinity split-HaloTag for live-cell protein labeling (2026) · doi

  MD simulations were limited to 200 ns at 300 K and 1.01325 bar; longer simulation times or varying conditions could provide additional insights into protein-ligand dynamics.

  Keywords: simulations limited longer simulation times varying conditions provide additional insights protein ligand dynamics
• Comprehensive pharmacokinetic profiling and binding stability assessment of phytochemicals from Aconitum heterophyllum against viral targets using in silico methods (2026) · doi

  While molecular docking was performed against 17 proteins from multiple viral diseases (HIV-AIDS, chikungunya, coronavirus, ebola, and herpes virus), the MD simulation was only conducted for the spike glycoprotein, leaving stability assessment incomplete for other target proteins.

  Keywords: proteins molecular docking performed against multiple viral diseases aids chikungunya coronavirus ebola herpes virus simulation
• Assessment of FDA-Approved Antiviral Drugs Indicated for Different Viral Infections Against Crimean-Congo Hemorrhagic Fever Virus: Molecular Docking and Molecular Dynamics Simulations (2026) · doi

  MD simulations were limited to 100 ns duration, which may not be sufficient to capture long-timescale conformational changes or binding kinetics relevant to drug efficacy.

  Keywords: simulations limited duration sufficient capture long timescale conformational changes binding kinetics relevant drug efficacy