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© 2017 Elsevier B.V. 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.

Original publication

DOI

10.1016/j.cplett.2017.03.040

Type

Journal article

Journal

Chemical Physics Letters

Publication Date

01/01/2017

Volume

676

Pages

58 - 64