Number of items: 5.
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.
ISSN 1089-5639
(In Press)
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: https://doi.org/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: https://doi.org/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: https://doi.org/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: https://doi.org/10.1016/j.comptc.2021.113208
This list was generated on Sun Oct 6 07:30:19 2024 UTC.