CORDIS Project
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This project focuses on improving the accuracy of hydration free energy calculations for organic molecules, which is crucial for understanding their behavior in drug development. By utilizing integral equation theory, the project aims to create tools that predict pharmacokinetic properties more effectively than current…
Accurate calculation of the hydration free energies of organic molecules is a long-standing challenge in computational chemistry and is important in many aspects of research in the pharmaceutical and agrochemical industries.
For example, many of the pharmacokinetic properties of potential drug molecules are defined by their in vivo solvation and acid-base behavior, which can be estimated from their hydration free energies.Commonly used methods to calculate hydration free energy (e.g. continuum so…
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