Article

Harle, J. and Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2025) Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems. Journal of Physical Chemistry B. ISSN 1520-6106 doi: 10.1021/acs.jpcb.4c08356 (In Press)

Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2024) Transformer-decoder GPT models for generating virtual screening libraries of HMG-Coenzyme A reductase inhibitors: effects of temperature, prompt-length and transfer-learning strategies. Journal of Chemical Information and Modeling, 64 (22). pp. 8464-8480. ISSN 1549-960X doi: 10.1021/acs.jcim.4c01309

Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2024) The role of exact exchange and empirical dispersion in Density Functional Theory-based three-body non-covalent interactions. Journal of Physical Chemistry A, 128 (40). pp. 8777-8786. ISSN 1520-5215 doi: 10.1021/acs.jpca.4c03262

Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2024) Role of exact exchange and empirical dispersion in density functional theory-based three-body noncovalent interactions. Journal of Physical Chemistry A. ISSN 1520-5215 doi: 10.1021/acs.jpca.4c03262

Schulze, C. A. E. and Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2024) Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand interaction energies. Journal of Physical Chemistry B, 128 (10). pp. 2326-2336. ISSN 1520-5207 doi: 10.1021/acs.jpcb.3c07456

Harle, J., Slater, C. and Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2023) Investigating paracetamol's role as a potential treatment for Parkinson's Disease: ab initio analysis of dopamine, L-DOPA, paracetamol, and NAPQI interactions with enzymes involved in dopamine metabolism. ACS Omega, 8 (41). pp. 38053-38063. ISSN 2470-1343 doi: 10.1021/acsomega.3c03888

Hatstat, A. K., Kennedy, G. M., Squires, T. R., Xhafkollari, G., Cochrane, C. S., Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 and Peterson, L. W. (2023) Synthesis and analysis of novel catecholic ligands as inhibitors of catechol-O-methyltransferase. Bioorganic & Medicinal Chemistry Letters, 88. 129286. ISSN 0960-894X doi: 10.1016/j.bmcl.2023.129286

Safarian, D., Simons, M., Evans, R. G., Peterson, L. W. and Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2021) DFT study of ligand binding in the β1 adrenergic receptor. Computational and Theoretical Chemistry, 1199. 113208. ISSN 2210271X doi: 10.1016/j.comptc.2021.113208