CHARLES LAUGHTON's 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., Walther, J., Andrio, P., Goñi, R., Balaceanu, A., Portella, G., Battistini, F., Lluis Gelpí, J., González, C., Vendruscolo, M., Harris, S. A., Laughton, C. A., Case, D. 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.