Characterization of molecular interactions of small molecules with model cell membranes

Abstract

Characterisation of the molecular mechanism and energetics of the interaction of small molecules with cell membranes is of the utmost biological importance to understand and optimise the action of drugs. This work describes the development, validation and application of new molecular dynamics simulation approaches for the prediction of the interactions and binding affinity of drug-like molecules and bioactive peptides to phospholipid bilayers.