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

Research output: Contribution to conferenceSpeech

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.
Original languageEnglish
Publication statusUnpublished - 20 Aug 2014
EventModelling Molecules and Materials – M3 MGMS Meeting - University of Strathclyde, Glasgo, United Kingdom
Duration: 20 Aug 201422 Aug 2014

Conference

ConferenceModelling Molecules and Materials – M3 MGMS Meeting
CountryUnited Kingdom
CityGlasgo
Period20/08/1422/08/14

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Keywords

  • molecular modelling
  • computational chemistry
  • solvation
  • quantum mechanics
  • molecular mechanics

Cite this

Palmer, D., Misin, M., & Fedorov, M. (2014). Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids. Modelling Molecules and Materials – M3 MGMS Meeting, Glasgo, United Kingdom.