Multi-scale models for molecular solvation

An accurate description of the solvent environment is essential for computational modelling of biomolecular systems. Explicit modelling of each solvent molecule is often too computationally expensive for quantum mechanical studies, especially when the dynamics of large systems are of interest. Implicit continuum models provide a less demanding method to model solvent, but do so by sacrificing information about the solvent coordinates. The Integral Equation Theory (IET) of Molecular Liquids provides statistical mechanics based solvent models that combine the benefits of explicit and implicit solvent models. Building on prior work in our group, this PhD studentship will focus on developing a multi-scale model for molecular solvation in which solutes are modelled quantum mechanically and the solvent environment is modelled using IET.