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The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs.

Strathprints serves world leading Open Access research by the University of Strathclyde, including research by the Strathclyde Institute of Pharmacy and Biomedical Sciences (SIPBS), where research centres such as the Industrial Biotechnology Innovation Centre (IBioIC), the Cancer Research UK Formulation Unit, SeaBioTech and the Centre for Biophotonics are based.

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Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules

Palmer, David (2012) Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules. In: University of Strathclyde Research Day 2012, 2012-06-07 - 2012-06-07.

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Abstract

Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. The Integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, in its common form the theory does not permit accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications such as computational drug design. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately for molecules ranging from simple alkanes to pharmaceuticals. It is shown that this method can be used to calculate the intrinsic aqueous solubility of crystalline druglike molecules. Our approach is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications.