All Outputs (2)

Parmbsc1: a refined force field for DNA simulations (2015)
Journal Article
Ivani, I., Dans, P. D., Noy, A., Pérez, A., Faustino, I., Hospital, A., …Orozco, M. (2016). Parmbsc1: a refined force field for DNA simulations. Nature Methods, 13(1), 55-61. https://doi.org/10.1038/NMETH.3658

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
Mackenzie, R., Booth, J., Alexander, C., Garnett, M., & Laughton, C. A. (2015). Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency. Journal of Chemical Theory and Computation, 11(6), https://doi.org/10.1021/ct501152a

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.