Mauricio L. Cafiero, Ph.D.
Affiliations: | 2002 | University of Arizona, Tucson, AZ |
Area:
Physical Chemistry, Molecular PhysicsGoogle:
"Mauricio Cafiero"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Ludwik Adamowicz | grad student | 2002 | University of Arizona | |
| (High accuracy calculations on coulombic few particle systems in a basis of explicitly correlated gaussian functions.) | ||||
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Publications
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| Schulze CAE, Cafiero M. (2024) Pairwise Additivity and Three-Body Contributions for Density Functional Theory-Based Protein-Ligand Interaction Energies. The Journal of Physical Chemistry. B. 128: 2326-2336 |
| Magee CA, Peterson LW, Cafiero M. (2020) The effects of ligand charge, orientation and size on the binding of potential inhibitors for aldehyde dehydrogenase Computational and Theoretical Chemistry. 1185: 112868 |
| Perchik MC, Peterson LW, Cafiero M. (2019) The effects of ligand deprotonation on the binding selectivity of the phenylalanine hydroxylase active site Computational and Theoretical Chemistry. 1153: 19-24 |
| Evans R, Peterson L, Cafiero M. (2018) Evaluation of hybrid and pure DFT methods for the binding of novel ligands in the tyrosine hydroxylase enzyme Computational and Theoretical Chemistry. 1140: 145-151 |
| Rote JC, Malkowski SN, Cochrane CS, et al. (2016) Catechol reactivity: Synthesis of dopamine derivatives substituted at the 6-position Synthetic Communications. 47: 435-441 |
| Hatstat AK, Morris M, Peterson LW, et al. (2016) Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site Computational and Theoretical Chemistry. 1078: 146-162 |
| Bigler DJ, Peterson LW, Cafiero M. (2015) Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand-protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site Computational and Theoretical Chemistry. 1051: 79-92 |
| Copeland KL, Pellock SJ, Cox JR, et al. (2013) Examination of tyrosine/adenine stacking interactions in protein complexes Journal of Physical Chemistry B. 117: 14001-14008 |
| DiGiovanni KM, Hatstat AK, Rote J, et al. (2013) MP2//DFT calculations of interaction energies between acetaminophen and acetaminophen analogues and the aryl sulfotransferase active site Computational and Theoretical Chemistry. 1007: 41-47 |
| Utkov HE, Price AM, Cafiero M. (2011) MP2, density functional theory, and semi-empirical calculations of the interaction energies between a series of statin-drug-like molecules and the HMG-CoA reductase active site Computational and Theoretical Chemistry. 967: 171-178 |