Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP. - Nicholas D. M. Hine; Peter D. Haynes; Arash A. Mostofi; Chris-Kriton Skylaris; Mike C. Payne (Comput. Phys. Commun., 2009)

Computational Analysis of Phosphopeptide Binding to the Polo-Box Domain of the Mitotic Kinase PLK1 Using Molecular Dynamics Simulation. - David J. Huggins; Grahame J. McKenzie; Daniel D. Robinson; Ana J. Narváez; Bryn Hardwick; Meredith Roberts-Thomson; Ashok R. Venkitaraman; Guy H. Grant; Mike C. Payne (PLoS Comput. Biol., 2010)

Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity. - Daniel J. Cole; Eeson Rajendra; Meredith Roberts-Thomson; Bryn Hardwick; Grahame J. McKenzie; Mike C. Payne; Ashok R. Venkitaraman; Chris-Kriton Skylaris (PLoS Comput. Biol., 2011)

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems. - Louis P. Lee; Daniel J. Cole; Mike C. Payne; Chris-Kriton Skylaris (J. Comput. Chem., 2013)

Corrigendum to "Total-energy calculations on a real space grid with localised functions and a plane-wave basis" [Comput. Phys. Comm. 147/3 (2002) 788-802]. - Arash A. Mostofi; Chris-Kriton Skylaris; Peter D. Haynes; Mike C. Payne (Comput. Phys. Commun., 2020)