Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids

Palmer, David and Misin, Maksim and Fedorov, Maxim (2014) Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids. In: Modelling Molecules and Materials – M3 MGMS Meeting, 2014-08-20 - 2014-08-22, University of Strathclyde. (Unpublished)

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Abstract

The integral equation theory (IET) of molecular liquids is a versatile method for the calculation of structural and thermodynamic parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, until recently the theory has not permitted accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications. We will discuss several new free energy functionals that allow hydration free energies to be calculated accurately within the scope of IET. These methods are easily implemented using existing computational software, which make them immediately suitable for use in a wide range of industrial and academic applications. Applications of these methods for calculating host-guest binding free energies and the intrinsic aqueous solubility of crystalline organic molecules will be presented.