An attempt to define allergen-specific molecular surface features: a bioinformatic approach. - Ruta Furmonaviciene; Brian J. Sutton; Fabian Glaser; Charles A. Laughton; Nick Jones; Herb F. Sewell; Farouk Shakib (Bioinform., 2005)

Force field validation for nucleic acid simulations: Comparing energies and dynamics of a DNA dodecamer. - Shantenu Jha; Peter V. Coveney; Charles A. Laughton (J. Comput. Chem., 2005)

Active Site Pressurization: A New Tool for Structure-Guided Drug Design and Other Studies of Protein Flexibility. - Ian M. Withers; Michael P. Mazanetz; Hao Wang 222; Peter M. Fischer 003; Charles A. Laughton (J. Chem. Inf. Model., 2008)

Mapping application performance to HPC architecture. - Alan Gray; Iain Bethune; Richard D. Kenway; Lorna Smith; Martyn F. Guest; Christine A. Kitchen; Paul Calleja; Aleksander Korzynski; Stuart Rankin; Mike Ashworth; Andrew Porter; Ilian T. Todorov; et al. (Comput. Phys. Commun., 2012)

Molecular Dynamics Simulations of the Adenosine A2a Receptor: Structural Stability, Sampling, and Convergence. - Hui Wen Ng; Charles A. Laughton; Stephen W. Doughty (J. Chem. Inf. Model., 2013)

Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior. - Hui Wen Ng; Charles A. Laughton; Stephen W. Doughty (J. Chem. Inf. Model., 2014)

ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques. - Vivekanandan Balasubramanian; Iain Bethune; Ardita Shkurti; Elena Breitmoser; Eugen Hruska; Cecilia Clementi; Charles A. Laughton; Shantenu Jha (eScience, 2016)

pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data. - Ardita Shkurti; Josep Ramón Goñi; Pau Andrio; Elena Breitmoser; Iain Bethune; Modesto Orozco; Charles A. Laughton (SoftwareX, 2016)

Tios: The Internet of Simulations. Turning Molecular Dynamics into a Data Streaming Web Application. - Athina Meletiou; James Gebbie-Rayet; Charles A. Laughton (J. Chem. Inf. Model., 2019)

BioSimSpace: An interoperable Python framework for biomolecular simulation. - Lester O. Hedges; Antonia S. J. S. Mey; Charles A. Laughton; Francesco L. Gervasio; Adrian J. Mulholland; Christopher J. Woods; Julien Michel (J. Open Source Softw., 2019)

Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. - Toby E. King; James R. Humphrey; Charles A. Laughton; Neil R. Thomas; Jonathan D. Hirst (J. Chem. Inf. Model., 2024)