Recent Publications

Wang, S.; Duo, L.; Ma, Z.; Zhang, Z.; Hu, B.; Do, H.; Hu, B.; Stocks, M.J.; Jianfeng Ren, J.; Falcone, B.N.; Hirst, J.D.; Yang, G.; Tang, B., Discovery of a Potent Lysine-Specific Histone Demethylase-1 (LSD-1) Inhibitor. Chem. Eur. J., 31, e01379 (2025).
DOI: http://dx.doi.org/10.1002/chem.202501379

spacerjournal graphic
Duo, L.; Tang, B.; Hirst, J.D.; Xie, H.; Ren, J., DMPE: A Dual-branch Molecular Property Encapsulation Framework with Kolmogorov-Arnold Networks. J. Comput. Chem., 46, e70273 (2025).
DOI: http://dx.doi.org/10.1002/jcc.70273

spacerjournal graphic
Knisch, A.; Falcone, B.N.; Hirst J.D., Practical guidelines for optimising free energy calculations using thermodynamic integration. Chem. Phys. Lett., 880, 142395 (2025).
DOI: http://dx.doi.org/10.1016/j.cplett.2025.142395

spacerjournal graphic
Liu, Y.; Hirst, J.D.; Ren, J.; Tang, B.; Towey, D., Chemically-aware Attention-based Multi-modal Fusion Framework for Molecular Representation Learning. Proc. 49th IEEE Intl. Conf. Computers, Software, and Applications (COMPSAC 2025), Toronto, Canada, 1828–1833 (2025).
DOI: http://dx.doi.org/10.1109/COMPSAC65507.2025.00250

spacerjournal graphic
Chaudhuri, S.; Huynh, B.C.; Amory, R.; Rogers, D.M.; Cranney, A.; Martínez-Martínez, L.A.; Macrì, T.; Jones, G.; Sheridan, E.; Khedkar, A.; Mineh, L.; Inzani, K.; Hirst J.D., Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing. J. Phys. Chem. Lett., 16, 8536−8545 (2025).
DOI: http://dx.doi.org/10.1021/acs.jpclett.5c01680

spacerjournal graphic
Jiang, L.; Hirst, J.D.; Do, H., Interconnected morphological and electronic structure properties of the PBDB-T-2F (PM6) electron donor in bulk organic semiconductors. ACS Appl. Energ. Mat., 8, 11342–11352 (2025).
DOI: http://dx.doi.org/10.1021/acsaem.5c01492

spacerjournal graphic