The Implementation of Polarizable and Flexible Models in Molecular Dynamics Simulations. - Shihao Wang; Natalie M. Cann (HPCS, 2009)

Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals. - Sergey Kazachenko; Mark Giovinazzo; Kyle Wm. Hall; Natalie M. Cann (J. Comput. Chem., 2015)