Journal article
On the hydration and conformation of cocaine in solution
- Abstract:
- In order to develop theories relating to the mechanism through which cocaine can diffuse across the blood-brain barrier, it is important to understand the interplay between the hydration of the molecule and the adopted conformation. Here key differences in the hydration of cocaine hydrochloride (CHC) and freebase cocaine (CFB) are highlighted on the atomic scale in solution, through the use of molecular dynamics simulations. By adopting different conformations, CHC and CFB experience differing hydration environments. The interplay between these two factors may account for the vast difference in solubility of these two molecules.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
-
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(Preview, Accepted manuscript, pdf, 4.3MB, Terms of use)
-
- Publisher copy:
- 10.1016/j.cplett.2017.03.040
Authors
+ Engineering and Physical Sciences Research Council
More from this funder
- Grant:
- EP/L000202
- EP/J002615/1
- Publisher:
- Elsevier
- Journal:
- Chemical Physics Letters More from this journal
- Volume:
- 676
- Pages:
- 58–64
- Publication date:
- 2017-03-16
- Acceptance date:
- 2017-03-13
- DOI:
- ISSN:
-
0009-2614
- Keywords:
- Pubs id:
-
pubs:686766
- UUID:
-
uuid:a44940a6-f76e-4612-a16e-b417a689473f
- Local pid:
-
pubs:686766
- Source identifiers:
-
686766
- Deposit date:
-
2017-03-23
Terms of use
- Copyright holder:
- Elsevier
- Copyright date:
- 2017
- Notes:
- © 2017 Elsevier B.V. All rights reserved. This is the accepted manuscript version of the article. The final version is available online from Elsevier at: 10.1016/j.cplett.2017.03.040
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