An introduction to classical molecular dynamics simulation for experimental scattering users
ESI | OER | arXiv
J. Appl. Crystallogr., Accepted, 2019
Andrew R. McCluskey*, James Grant, Adam R. Symington, Tim Snow, James Doutch, Benjamin J. Morgan*, Stephen C. Parker, Karen J. Edler
An open educational resource to engage users of scattering techniques in classical simulation.
Assessing molecular simulation for the analysis of lipid monolayer reflectometry
Paper | ESI | arXiv
J. Phys. Comm., Accepted, 2019
Andrew R. McCluskey*, James Grant, Andrew J. Smith, Jonathan L. Rawle, David J. Barlow, M. Jayne Lawrence, Stephen C. Parker, Karen J. Edler*
Comparing different molecular dynamics potential models to improve reflectometry analysis.
Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers
Paper | ESI | Data | arXiv
Phys. Chem, Chem. Phys., 21(11), 6133-6141, 2019
Andrew R. McCluskey*, Adrian Sanchez-Fernandez, Karen J. Edler, Stephen C. Parker, Andrew J. Jackson, Richard A. Campbell, and Thomas Arnold*
A novel reflectometry analysis method reveals the structure of lipid monolayers at the air-DES interface.
pylj: A teaching tool for classical atomistic simulation
Paper | Code
J. Open Source Educ., 1(2), 19-21, 2018
Andrew R. McCluskey*, Benjamin J. Morgan, Karen J. Edler, and Stephen C. Parker
pylj is an educational software to introduce students to classical atomistic simulation using a Lennnard-Jones potential model.
Model-dependent Small-angle Scattering for the Study of Complex Organic Materials
Curr. Org. Chem., 22(8), 750-757, 2018
Andrew R. McCluskey and Karen J. Edler*
This review article introduces the method of model-dependent analysis of small angle scattering.