MD simulations were limited to 100 ns duration,
Research gap analysis derived from 3 biology papers in our local library.
The gap
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.
Evidence profile
Sourced from the inline gaps and limitations of the source papers, classified as methodology gap, spanning 3 journals.
Research trend
Established — well-defined area with open sub-problems.
Supporting evidence — 3 representative gaps
- A high-affinity split-HaloTag for live-cell protein labeling (2026) · Nature Communications · 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.
methodology gapinline gapsevidence 5/5Keywords: 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) · Discover Chemistry · 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.
methodology gaplimitationsevidence 5/5Keywords: 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) · Open Access Research Journal of Biology and Pharmacy · 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.
methodology gaplimitationsevidence 5/5Keywords: simulations limited duration sufficient capture long timescale conformational changes binding kinetics relevant drug efficacy
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