Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency
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 me...
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| Format: | Article |
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American Chemical Society
2015
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| Online Access: | https://eprints.nottingham.ac.uk/29664/ |
| _version_ | 1848793825035681792 |
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| author | Mackenzie, Robert Booth, Jonathan Alexander, Cameron Garnett, Martin Laughton, Charles A. |
| author_facet | Mackenzie, Robert Booth, Jonathan Alexander, Cameron Garnett, Martin Laughton, Charles A. |
| author_sort | Mackenzie, Robert |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:06:27Z |
| format | Article |
| id | nottingham-29664 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:06:27Z |
| publishDate | 2015 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-296642020-05-04T17:07:58Z https://eprints.nottingham.ac.uk/29664/ Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency Mackenzie, Robert Booth, Jonathan Alexander, Cameron Garnett, Martin Laughton, Charles A. 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. American Chemical Society 2015-05-27 Article PeerReviewed Mackenzie, Robert, Booth, Jonathan, Alexander, Cameron, Garnett, Martin and Laughton, Charles A. (2015) Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency. Journal of Chemical Theory and Computation, 11 (6). pp. 2705-2713. ISSN 1549-9618 Nanoprecipitation Poly(glycerol adipate) Multiscale Modelling Drug Delivery http://pubs.acs.org/doi/full/10.1021/ct501152a doi:10.1021/ct501152a doi:10.1021/ct501152a |
| spellingShingle | Nanoprecipitation Poly(glycerol adipate) Multiscale Modelling Drug Delivery Mackenzie, Robert Booth, Jonathan Alexander, Cameron Garnett, Martin Laughton, Charles A. Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| title | Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| title_full | Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| title_fullStr | Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| title_full_unstemmed | Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| title_short | Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| title_sort | multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency |
| topic | Nanoprecipitation Poly(glycerol adipate) Multiscale Modelling Drug Delivery |
| url | https://eprints.nottingham.ac.uk/29664/ https://eprints.nottingham.ac.uk/29664/ https://eprints.nottingham.ac.uk/29664/ |