Palmer, David (2012) In silico screening of bioactive solutes using molecular integral equation theory. In: American Chemical Society Spring National Meeting 2012, 2012-03-25 - 2012-03-29, San Diego.
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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. 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.
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