Bookshelf: a simple curation system for the storage of biomolecular simulation data. - Shabana Vohra; Benjamin A. Hall; Daniel A. Holdbrook; Syma Khalid; Philip C. Biggin (Database J. Biol. Databases Curation, 2010)

Dynamics based alignment of proteins: an alternative approach to quantify dynamic similarity. - Márton Münz; Rune B. Lyngsø; Jotun Hein; Philip C. Biggin (BMC Bioinform., 2010)

JGromacs: A Java Package for Analyzing Protein Simulations. - Márton Münz; Philip C. Biggin (J. Chem. Inf. Model., 2012)

The Role of Flexibility and Conformational Selection in the Binding Promiscuity of PDZ Domains. - Márton Münz; Jotun Hein; Philip C. Biggin (PLoS Comput. Biol., 2012)

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions. - Alexander Heifetz; Ewa I. Chudyk; Laura Gleave; Matteo Aldeghi; Vadim Cherezov; Dmitri G. Fedorov; Philip C. Biggin; Michael J. Bodkin (J. Chem. Inf. Model., 2016)

Steered Molecular Dynamics Simulations Predict Conformational Stability of Glutamate Receptors. - Maria Musgaard; Philip C. Biggin (J. Chem. Inf. Model., 2016)

Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study. - Matteo Aldeghi; Michael J. Bodkin; Stefan Knapp; Philip C. Biggin (J. Chem. Inf. Model., 2017)

spyrmsd: symmetry-corrected RMSD calculations in Python. - Rocco Meli; Philip C. Biggin (J. Cheminformatics, 2020)

Learning protein-ligand binding affinity with atomic environment vectors. - Rocco Meli; Andrew Anighoro; Michael J. Bodkin; Garrett M. Morris; Philip C. Biggin (J. Cheminformatics, 2021)

State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane. - Marc A. Dämgen; Philip C. Biggin (PLoS Comput. Biol., 2021)

Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review. - Rocco Meli; Garrett M. Morris; Philip C. Biggin (Frontiers Bioinform., 2022)

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. - Harold Grosjean; Mehtap Isik; Anthony Aimon; David L. Mobley; John D. Chodera; Frank von Delft; Philip C. Biggin (J. Comput. Aided Mol. Des., 2022)

Computed Protein-Protein Enthalpy Signatures as a Tool for Identifying Conformation Sampling Problems. - Süleyman Selim Çinaroglu; Philip C. Biggin (J. Chem. Inf. Model., 2023)

Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations. - Sondos Musleh; Irfan Alibay; Philip C. Biggin; Richard A. Bryce (J. Chem. Inf. Model., 2024)

Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery. - Benjamin Ries; Irfan Alibay; Nithishwer Mouroug Anand; Philip C. Biggin; Aniket Magarkar (J. Chem. Inf. Model., 2024)

Can AI-predicted complexes teach machine learning to compute drug binding affinity? - Wei-Tse Hsu; Savva Grevtsev; Thomas Douglas; Aniket Magarkar; Philip C. Biggin (CoRR, 2025)