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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Zoran Bjelobrk

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Sep 2026

Predicting Aqueous Solubility of Pharmaceutical Cocrystals Using Constant Chemical Potential Enhanced Sampling Simulations

We present an integrated molecular simulation framework that combines molecular dynamics, enhanced sampling, and constant chemical potential simulations to uncover growth and dissolution mechanisms of molecular cocrystals and predict equilibrium solubility, using the theophylline–aspirin (THE–ASP) cocrystal as a prot...

Neha, Zoran Bjelobrk, Tarak Karmakar · 0 citations

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