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. 2023 Dec 29;21(1):299.
doi: 10.1186/s12915-023-01791-z.

From byte to bench to bedside: molecular dynamics simulations and drug discovery

Mayar Ahmed #  1 , Alex M Maldonado #  1 , Jacob D Durrant  2
Affiliations

From byte to bench to bedside: molecular dynamics simulations and drug discovery

Mayar Ahmed et al. BMC Biol. .

Abstract

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are poised to become even more powerful tools for investigating the dynamic interactions between potential small-molecule drugs and their target proteins, with significant implications for pharmacological research.

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Conflict of interest statement

The authors declare that they have no competing interests.

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References

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