Journal article icon

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 differin...

Expand abstract
Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

Actions


Access Document


Files:
Publisher copy:
10.1016/j.cplett.2017.03.040

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MSD, Biochemistry
Lorenz, CD More by this author
More by this author
Institution:
University of Oxford
Department:
St Peters College
Publisher:
Elsevier Publisher's website
Journal:
Chemical Physics Letters Journal website
Volume:
676
Pages:
58–64
Publication date:
2017-03-16
Acceptance date:
2017-03-13
DOI:
ISSN:
0009-2614
Pubs id:
pubs:686766
URN:
uri:a44940a6-f76e-4612-a16e-b417a689473f
UUID:
uuid:a44940a6-f76e-4612-a16e-b417a689473f
Local pid:
pubs:686766

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP