Bieniek, M. K., Wade, A. D., Bhati, A. P., Wan, S., & Coveney, P. V. (2023). TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.2c01596

Wade, A. D., Bhati, A. P., Wan, S., & Coveney, P. V. (2022). Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.2c00114

Wan, S., Bhati, A. P., Wright, D. W., Wall, I. D., Graves, A. P., Green, D., & Coveney, P. V. (2022). Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.2c00255

Wan, S., Bhati, A. P., Wright, D. W., Wade, A. D., Tresadern, G., van Vlijmen, H., & Coveney, P. V. (2022). The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase. Scientific Reports, 12, 10433. doi:10.1038/s41598-022-13319-6

Vassaux, M., Wan, S., Edeling, W., & Coveney, P. V. (2021). Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.1c00526

Saadi, A. A., Alfe, D., Babuji, Y., Bhati, A., Blaiszik, B., Brace, A., . . . Yin, J. (2021). IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. ACM International Conference Proceeding Series. doi:10.1145/3472456.3473524

Bhati, A. P., Wan, S., Alfè, D., Clyde, A. R., Bode, M., Tan, L., . . . Coveney, P. V. (2021). Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. Interface Focus, 11 (6), 20210018. doi:10.1098/rsfs.2021.0018

Lee, H., Merzky, A., Tan, L., Titov, M., Turilli, M., Alfe, D., . . . Jha, S. (2021). Scalable HPC & AI infrastructure for COVID-19 therapeutics. Proceedings of the Platform for Advanced Scientific Computing Conference, PASC 2021. doi:10.1145/3468267.3470573

Wan, S., Kumar, D., Ilyin, V., Al Homsi, U., Sher, G., Knuth, A., & Coveney, P. V. (2021). The effect of protein mutations on drug binding suggests ensuing personalised drug selection. Scientific Reports, 11 (1), 13452. doi:10.1038/s41598-021-92785-w

Wan, S., Bhati, A. P., Wade, A. D., Alfè, D., & Coveney, P. V. (2021). Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease. Molecular Systems Design & Engineering. doi:10.1039/d1me00124h