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)

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics. - Joshua T. Horton; Alice E. A. Allen; Leela S. Dodda; Daniel J. Cole (J. Chem. Inf. Model., 2019)

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations. - Lauren Nelson; Sofia Bariami; Chris Ringrose; Joshua T. Horton; Vadiraj Kurdekar; Antonia S. J. S. Mey; Julien Michel; Daniel J. Cole (J. Chem. Inf. Model., 2021)

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. - Joshua T. Horton; Simon Boothroyd; Jeffrey Wagner; Joshua A. Mitchell; Trevor Gokey; David L. Dotson; Pavan Kumar Behara; Venkata Krishnan Ramaswamy; Mark Mackey; John D. Chodera; Jamshed Anwar; David L. Mobley; et al. (J. Chem. Inf. Model., 2022)

On the design space between molecular mechanics and machine learning force fields. - Yuanqing Wang; Kenichiro Takaba; Michael S. Chen; Marcus Wieder; Yuzhi Xu; Tong Zhu; John Z. H. Zhang; Arnav Nagle; Kuang Yu; Xinyan Wang 007; Daniel J. Cole; Joshua A. Rackers; et al. (CoRR, 2024)

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. - Oleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar Emilio Arrúa Arce; Roly J. Armstrong; Cheryl H. Arrowsmith; Kelly E. Bachta; Hartmut Beck; Dénes Berta; Mateusz K. Bieniek; et al. (J. Chem. Inf. Model., 2025)