Artificial Intelligence, Molecular Dynamics, and Beyond: Computational Insights In Cosmetics Research and Formulation Design

T Ferreira and A Cavaco-Paulo and TG Castro, CHEMPLUSCHEM, 90 (2025).

DOI: 10.1002/cplu.202500340

The vast field of cosmetics is mainly explored through experimental methods, while computational tools find broader application in structuralbiology. The world of formulations remains relatively untouched or nondisclosed due to commercial interests. This work aims to better understand the applications of in silico methods in cosmetics research, at the molecular level, and how the recent work is advancing the state of the art. The integration of AI, molecular docking, and molecular dynamics simulations in cosmetics research enables the efficient discovery and optimization of ingredients, leading to innovative and effective cosmetic products. Importantly, the establishment of predictive computational protocols suitable for different cosmetic applications optimizes experimental processes and simplify testing, being economically important for the industry.

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