Ensemble molecular dynamics for predicting binding energies of DNA intercalators

Key Points

• To evaluate the effectiveness of ensemble molecular dynamics in predicting binding energies of DNA intercalators.
• Utilized ensemble molecular dynamics simulations to predict binding energies.
• Analyzed the binding affinities of various DNA-intercalators experimentally ranked.
• Ensemble MD simulations provided accurate predictions of DNA-intercalator binding energies.
• Results matched experimental rankings effectively.