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January 1, 2026RSC AdvancesOpen Access

Ensemble molecular dynamics for predicting binding energies of DNA intercalators

Anju Choorakottayil Pushkaran Alya A. Arabi

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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.

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Implication

Ensemble molecular dynamics accurately predicts binding energies in DNA intercalators, suggesting reliability of simulations.

Abstract

Ensemble MD simulations accurately predict DNA-intercalator binding energies and experimental rankings.

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Cite This Study

Pushkaran et al. (2026) studied this question.

synapsesocial.com/papers/69b606d583145bc643d1d2b1 https://doi.org/10.1039/d6ra00032k

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