Unravelling the interactions between small molecules and liposomal bilayers via molecular dynamics and thermodynamic modelling

This work reports a joint computational and experimental effort spearheaded by Justin Tian (Queen’s University Belfast, School of Pharmacy). Specifically, we used umbrella sampling to gain some insight into the interactions between two prototypical drug molecules (felodipine and naproxen ) and a model bilayer membrane (hydrogenated soy phosphatidylcholine, HSPC). These results contribute to Justin’s ongoing work on developing novel nano-carriers for drug delivery applications, which is very exciting stuff we hope we’ll be able to contribute to in the near future. Chris Miles, ex (M)AS-CDT PhD student, conducted the computational aspect of this work. The question is, who’s going to pick this up, going forward? As we mull this over, why not have a look at the paper [online] or grab a .pdf [here].