Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency

Mackenzie, Robert; Booth, Jonathan; Alexander, Cameron; Garnett, Martin; Laughton, Charles A.

doi:10.1021/ct501152a

Research Repository

All Outputs (2)

Parmbsc1: a refined force field for DNA simulations (2015)
Journal Article

We present parmbsc1, a force field for DNA atomistic simulation, which has been parameterized from high-level quantum mechanical data and tested for nearly 100 systems (representing a total simulation time of ?140 ?s) covering most of DNA structural... Read More about Parmbsc1: a refined force field for DNA simulations.

Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency (2015)
Journal Article

Using a multiscale (dual resolution) approach combining an atomistic (GROMOS96) and coarse-grain (MARTINI) force field, we have been able to simulate the process of drug-polymer nanoparticle assembly by nanoprecipitation from mixed solvents. Here we... Read More about Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency.