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Mauricio L. Cafiero, Ph.D. - Publications

Affiliations: 
2002 University of Arizona, Tucson, AZ 
Area:
Physical Chemistry, Molecular Physics
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34 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Magee CA, Peterson LW, Cafiero M. The effects of ligand charge, orientation and size on the binding of potential inhibitors for aldehyde dehydrogenase Computational and Theoretical Chemistry. 1185: 112868. DOI: 10.1016/J.Comptc.2020.112868  0.351
2019 Perchik MC, Peterson LW, Cafiero M. The effects of ligand deprotonation on the binding selectivity of the phenylalanine hydroxylase active site Computational and Theoretical Chemistry. 1153: 19-24. DOI: 10.1016/J.Comptc.2019.02.015  0.363
2018 Evans R, Peterson L, Cafiero M. 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. DOI: 10.1016/J.Comptc.2018.08.009  0.317
2016 Rote JC, Malkowski SN, Cochrane CS, Bailey GE, Brown NS, Cafiero M, Peterson LW. Catechol reactivity: Synthesis of dopamine derivatives substituted at the 6-position Synthetic Communications. 47: 435-441. DOI: 10.1080/00397911.2016.1269350  0.317
2016 Hatstat AK, Morris M, Peterson LW, Cafiero M. 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. DOI: 10.1016/J.Comptc.2016.01.003  0.367
2015 Bigler DJ, Peterson LW, Cafiero M. 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. DOI: 10.1016/J.Comptc.2014.10.031  0.349
2013 Copeland KL, Pellock SJ, Cox JR, Cafiero ML, Tschumper GS. Examination of tyrosine/adenine stacking interactions in protein complexes Journal of Physical Chemistry B. 117: 14001-14008. PMID 24171662 DOI: 10.1021/Jp408027J  0.351
2013 DiGiovanni KM, Hatstat AK, Rote J, Cafiero M. MP2//DFT calculations of interaction energies between acetaminophen and acetaminophen analogues and the aryl sulfotransferase active site Computational and Theoretical Chemistry. 1007: 41-47. DOI: 10.1016/J.Comptc.2012.12.004  0.383
2011 Utkov HE, Price AM, Cafiero M. 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. DOI: 10.1016/J.Comptc.2011.04.013  0.39
2010 Utkov H, Livengood M, Cafiero M. Using Density Functional Theory Methods for Modeling Induction and Dispersion Interactions in Ligand–Protein Complexes Annual Reports in Computational Chemistry. 6: 96-112. DOI: 10.1016/S1574-1400(10)06007-X  0.371
2010 Sickle KV, Shroyer MC, Cafiero M. Relative stability of complexes of six-carbon-rings with variable numbers of double bonds: DFT and ab initio results Journal of Molecular Structure-Theochem. 941: 78-84. DOI: 10.1016/J.Theochem.2009.11.006  0.391
2009 Kee EA, Livengood MC, Carter EE, McKenna M, Cafiero M. Aromatic interactions in the binding of ligands to HMGCoA reductase. The Journal of Physical Chemistry. B. 113: 14810-5. PMID 19863142 DOI: 10.1021/Jp904508J  0.387
2009 Hofto LR, Lee CE, Cafiero M. The importance of aromatic-type interactions in serotonin synthesis: protein-ligand interactions in tryptophan hydroxylase and aromatic amino acid decarboxylase. Journal of Computational Chemistry. 30: 1111-1115. PMID 18942733 DOI: 10.1002/Jcc.21139  0.378
2008 Pavanello M, Cafiero M, Bubin S, Adamowicz L. Accurate Born-Oppenheimer calculations of the low-lying c 3∑g+ and a3∑ u+ excited states of helium dimer International Journal of Quantum Chemistry. 108: 2291-2298. DOI: 10.1002/Qua.21757  0.708
2008 Hofto LR, Sickle KV, Cafiero M. Modeling intercalation through the sandwich‐type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results International Journal of Quantum Chemistry. 108: 112-118. DOI: 10.1002/Qua.21426  0.459
2007 Hofto ME, Cross JN, Cafiero M. Interaction energies between tetrahydrobiopterin analogues and aromatic residues in tyrosine hydroxylase and phenylalanine hydroxylase. The Journal of Physical Chemistry. B. 111: 9651-4. PMID 17658743 DOI: 10.1021/Jp072518W  0.324
2007 Hofto ME, Godfrey-Kittle A, Cafiero M. Substrate–protein interaction energy in the enzyme phenylalanine hydroxylase: DFT and ab initio results Journal of Molecular Structure-Theochem. 809: 125-130. DOI: 10.1016/J.Theochem.2007.01.023  0.354
2007 Cafiero M, Adamowicz L. Non-born-oppenheimer calculations of the ground state of H 3 International Journal of Quantum Chemistry. 107: 2679-2686. DOI: 10.1002/Qua.21412  0.62
2007 Van Sickle K, Culberson LM, Holzmacher JL, Cafiero M. Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidase International Journal of Quantum Chemistry. 107: 1523-1531. DOI: 10.1002/Qua.21289  0.46
2006 Cafiero M. A correlation functional for use with exact exchange in Kohn-Sham density functional theory Chemical Physics Letters. 418: 126-131. DOI: 10.1016/J.Cplett.2005.10.073  0.429
2006 Godfrey-Kittle A, Cafiero M. Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene International Journal of Quantum Chemistry. 106: 2035-2043. DOI: 10.1002/Qua.20969  0.48
2005 Cafiero M, Adamowicz L. Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+. The Journal of Chemical Physics. 122: 184305. PMID 15918702 DOI: 10.1063/1.1891707  0.582
2005 Cafiero M, Gonzalez CA. Approximate Self-Consistent Potentials for Density-Functional-Theory Exchange-Correlation Functionals Physical Review A. 71: 42505. DOI: 10.1103/Physreva.71.042505  0.471
2005 Bubin S, Cafiero M, Adamowicz L. Non‐Born–Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions Advances in Chemical Physics. 131: 377-475. DOI: 10.1002/0471739464.Ch6  0.701
2005 Bubin S, Cafiero M, Adamowicz L. Non-born-oppenheimer variational calculations of atoms and molecules with explicitly correlated Gaussian basis functions Advances in Chemical Physics. 131: 377-475.  0.678
2004 Cafiero M, Adamowicz L. Molecular structure in non-Born-Oppenheimer quantum mechanics Chemical Physics Letters. 387: 136-141. DOI: 10.1016/J.Cplett.2004.02.006  0.583
2003 CAFIERO M, ADAMOWICZ L. NON-BORN-OPPENHEIMER CALCULATIONS OF H3* Computational Methods in Science and Technology. 9: 23-30. DOI: 10.12921/Cmst.2003.09.01.23-30  0.53
2003 Cafiero M, Bubin S, Adamowicz L. Non-Born-Oppenheimer calculations of atoms and molecules Physical Chemistry Chemical Physics. 5: 1491-1501. DOI: 10.1039/B211193D  0.717
2003 Cafiero M, Adamowicz L, Duran M, Luis JM. Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD Journal of Molecular Structure: Theochem. 633: 113-122. DOI: 10.1016/S0166-1280(03)00266-5  0.615
2002 Cafiero M, Adamowicz L. Non-Born-Oppenheimer isotope effects on the polarizabilities of H2. Physical Review Letters. 89: 073001. PMID 12190517 DOI: 10.1103/Physrevlett.89.073001  0.546
2002 Cafiero M, Adamowicz L. Nonadiabatic Calculations of the Dipole Moments of LiH and LiD. Physical Review Letters. 88: 033002. PMID 11801056 DOI: 10.1103/Physrevlett.88.033002  0.62
2002 Cafiero M, Adamowicz L. Non-Born-Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions Journal of Chemical Physics. 116: 5557-5564. DOI: 10.1063/1.1457435  0.654
2001 Cafiero M, Adamowicz L. Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians Chemical Physics Letters. 335: 404-408. DOI: 10.1016/S0009-2614(01)00086-0  0.563
2001 Cafiero M, Adamowicz L. Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians International Journal of Quantum Chemistry. 82: 151-159. DOI: 10.1002/Qua.1034  0.566
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