• Amphipathic solvation of indole: implications for the role of tryptophan in membrane proteins 

      Johnston, Andrew J; Zhang, Yapei; Busch, Sebastian; Pardo Soto, Luis Carlos; Imberti, Silvia; McLain, Sylvia E. (2015-05-14)
      Article
      Accés obert
      The microscopic structure of the tryptophan side chain, indole, in an amphiphilic environment has been investigated using a combination of neutron diffraction measurements and simulations in solution. The results show that ...
    • On the atomic structure of cocaine in solution 

      Johnston, Andrew J; Busch, Sebastian; Pardo Soto, Luis Carlos; Callear, Samantha K.; Biggin, Philip C.; McLain, Sylvia E. (2016)
      Article
      Accés obert
      Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in ...
    • On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility 

      Henao Aristizábal, Andrés; Johnston, Andrew J; Guàrdia Manuel, Elvira; McLain, Sylvia E.; Pardo Soto, Luis Carlos (2016-09-07)
      Article
      Accés obert
      Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ...
    • On the structure of prilocaine in aqueous and amphiphilic solutions 

      Silva-Santisteban López, Alvaro; Steinke, Nicola; Johnston, Andrew J; Ruiz Tabbia, Guadalupe Natalia; Pardo Soto, Luis Carlos; McLain, Sylvia E. (2017-05-28)
      Article
      Accés obert
      The solvation of prilocaine has been investigated in pure water and in an amphiphilic methanol/water solution using a combination of neutron diffraction with isotopic substitution augmented by Empirical Potential Structure ...