A large number of small molecules currently under development as drug candidates are hydrophobic, and as many as 80% (depending upon therapeutic area) of these drugs don’t make it to market as a result. Therefore it is essential to incorporate such drugs into formulations that protect the drug in the body and release it at the target tissue. This project combines molecular dynamics simulations with advanced biophysical tools to generate a detailed picture of how the underlying chemical properties of the molecules used in the formulation affect the architecture of the drug delivery vehicle and its ability to encapsulate drugs.
“Atomistic description of solubilisation of testosterone propionate in a sodium dodecyl sulphate micelle,” Daniel T. Allen, Yussif Saaka, M. Jayne Lawrence, & Christian D. Lorenz, Journal of Physical Chemistry B 118, 13192-13201 (2014).
“Modulation of dipalmitoylphosphatidylcholine monolayers by dimethyl sulphoxide,” Aleksandra P. Dabkowska, Louise E. Collins, David J. Barlow, Robert Barker, Sylvia E. McLain, M. Jayne Lawrence & Christian D. Lorenz, Langmuir 30(29), 8803-8811 (2014).
“Molecular dynamics simulations of the interfacial and structural properties of dimethyldodecylamine-N-oxide micelles”, Christian D. Lorenz, Chien-Ming Hsieh, Cecile Dreiss and M. Jayne Lawrence, Langmuir 27, 546-553 (2011).
“On the solvation structure of dimethylsulfoxide/water around the phosphatidylcholine head group in solution,” Aleksandra P. Dabkowska, Fabrizia Foglia, M. Jayne Lawrence, Christian D. Lorenz and Sylvia E. McLain, Journal of Chemical Physics 135, 225105 (2011).
“On the hydration of the phosphocholine headgroup in aqueous solution,” Fabrizia Foglia, M. Jayne Lawrence, Christian D. Lorenz and Sylvia E. McLain, Journal of Chemical Physics 133, 145103 (2010).