Robert Mackenzie firstname.lastname@example.org
Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency
Mackenzie, Robert; Booth, Jonathan; Alexander, Cameron; Garnett, Martin; Laughton, Charles A.
Jonathan Booth email@example.com
Professor CAMERON ALEXANDER firstname.lastname@example.org
Professor of Polymer Therapeutics
Martin Garnett email@example.com
CHARLES LAUGHTON CHARLES.LAUGHTON@NOTTINGHAM.AC.UK
Professor of Computational Pharmaceutical Science
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 present the development and application of this method to the interaction of three poly(glycerol adipate) polymer variants with the anti-cancer drug dexamethasone phosphate. Differences in encapsulation efficiency and drug loading between the polymers are in agreement with the experimental trend. Reference atomistic simulations at key points along the predicted aggregation pathway support the accuracy of the much more compute-efficient multiscale methodology.
|Journal Article Type||Article|
|Publication Date||May 27, 2015|
|Journal||Journal of Chemical Theory and Computation|
|Publisher||American Chemical Society|
|Peer Reviewed||Peer Reviewed|
|APA6 Citation||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), doi:10.1021/ct501152a|
|Keywords||Nanoprecipitation, Poly(glycerol adipate), Multiscale Modelling, Drug Delivery|
|Copyright Statement||Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf|
|Additional Information||This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher.
To access the final edited and published work see [insert ACS Articles on Request author-directed link to
Published Work, see http://pubs.acs.org/pag...sonrequest/index.html].
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf
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