Dr. Eduardo M. Sproviero

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Research Interests

  • Effects of stereoelectronic interactions on molecular properties
  • Reactivity and electronic properties of biological systems
  • Electronic properties of hydrated ozone complexes: atmospheric chemistry problems
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Resume

CV

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Publications

Publications

  1. G. Burton, M. Galigniana, S. de Lavallaz, A. L. Brachet-Cota, E. M. Sproviero, A. A. Ghini, C. P. Lantos and M. C. Damasco., Sodium-Retaining Activity of Some Natural and Synthetic 21-Deoxysteroids, Molecular Pharmacology, 47, 535-543 (1995).
  2. Eduardo M. Sproviero, Andrés Ferrara, Rubén H. Contreras and Gerardo Burton, 1H-1H Long Range Couplings in Fused Cyclopropanes. NMR Spectral Assignment and Conformation of 17,18-Cyclosteroids, J. Chem. Soc., Perkin Trans. 2, 933-937 (1996).
  3. G. A. Aucar, E. Botek, S. Gomez, E. M. Sproviero and R. H. Contreras RPA AM1 calculations of NMR spin-spin coupling constants: geminal 119Sn-119Sn couplings, Journal of Organometallic Chemistry, 524, 1-7 (1996).
  4. Eduardo M. Sproviero, Gerardo Burton, Stereoelectronic Contributions to 1H-1H Coupling Constants, Molecules, 5, 539-540 (2000).
  5. Sproviero, E. M.; Burton, G.; Stereoelectronic Contributions to long range 1H-1H Coupling Constants, J. Phys. Chem. A, 106, 7834 (2002).
  6. Sproviero, E. M.; Burton, G.; Stereoelectronic Interactions and Molecular Properties. A NBO based study of uracil, J. Phys. Chem. A,107, 5544 - 5554 (2003).
  7. James P. McEvoy, Jose A. Gascon, Eduardo M. Sproviero, Victor S. Batista and Gary W. Brudvig; Computational Structural Model of the Oxygen Evolving Complex in Photosystem II: Complete Ligation by Protein, Water and Chloride, Photosynthesis: Fundamental Aspects to Global Perspectives, vol. 1, (D. Bruce and A. van der Est, ed.) Allen Press Inc., Lawrence, Kansas, 278-280, 2005.
  8. Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista, QM/MM Study of the NMR Spectroscopy of the Retinylidene Chromophore in Visual Rhodopsin, J. Chem. Theor. Comput., 1, 674-685, 2005.
  9. Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista, Computational Studies of the Primary Photo-Transduction Event in Visual Rhodopsin, Acc. Chem. Res, 39, 184-193, 2006.
  10. Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig, and Victor S. Batista, An idealized Mn4CaO4 cluster as a model of the OEC of Photosystem II. A DFT/B3LYP Structural and Electronic Characterization of Mixed-Valence Multinuclear Oxomanganese Cluster Ions, J. Inorg. Biochem., 100, 786-800, 2006.
  11. Kevin Leung, Susan B. Rempe, Peter A. Schultz, Eduardo M. Sproviero, Victor S. Batista, Michael E. Chandross, and Craig J. Medforth, Density functional theory and DFT+U study of transition metal porphine adsorbed on Au(111) surfaces and effects of applied electric fields, J. Am. Chem. Soc., 128, 3659-3668, 2006.
  12. E. M Sproviero, J. A. Gascon, J. P. McEvoy, G. W. Brudvig, and V. S. Batista,, QM/MM Model of the Oxygen Evolving Complex of Photosystem II, J. Chem. Theor. Comput., 4, 1119-1134, 2006.
  13. Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista. Structural Models of the Oxygen-Evolving Complex of Photosystem II, Current Opinion Struct. Biol., 17, 173-180, 2007.
  14. Eduardo M. Sproviero, Katherine Shinopoulos, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista. QM/MM computational studies of substrate water binding to the oxygen evolving complex of Photosystem II, Phil. Trans. R. Soc. London B, in press, 2007.
  15. Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista. QM/MM Study of the Catalytic Cycle of Water Splitting in Photosystem II, J. Am. Chem. Soc., submitted, 2007.
  16. Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista. Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes, Coord. Chem. Rev., in press, 2007.
  17. Eduardo M. Sproviero, James P. McEvoy, Jose A. Gascon, Gary W. Brudvig and Victor S. Batista. Computational Insights into the O2-evolving complex of photosystem II, Photosynthesis Research, submitted, 2007.

In preparation

  1. Eduardo M. Sproviero, José A. Gascón, Malcolm H. Levitt, and Victor S. Batista, QM/MM- and NMR-based electronic structure analysis of the Rhodopsin Chromophore.
  2. Eduardo M. Sproviero, Wen-Ge Han, Louis Noodleman, and Victor S. Batista. EXAFS and DFT structural studies of high-valent intermediates Q in methane monooxygenase (MMO) and X in ribonucleotide reductase (RNR)
  3. Eduardo M. Sproviero, Gerardo Burton and Rubén H. Contreras, Topological analysis of stereoelectronic interactions.
  4. Eduardo M. Sproviero, Gerardo Burton and Rubén H. Contreras, 17O NMR Chemical Shifts and Electron Delocalizations. DFT-GIAO and NBO Studies of their Angular Dependences in Conjugated Carbonyls.
  5. Eduardo M. Sproviero, Gerardo Burton and Rubén H. Contreras, Electron Delocalizations in Amide Groups. Applications to 5-substituted Uracyls and their Relationships with 17O NMR Chemical Shifts.
  6. Eduardo M. Sproviero and Gerardo Burton, Intramolecular Flexibility Analysis. An Application to D4-3-ketosteroids.

Reports

  • PhD thesis:Study of conformational and structural effects in molecules. Development of methods based on orbital interactions to analyze their electronic mechanisms.
  • Master's work:Theoretical analysis of internal mobility in steroidal hormones.
  • Undergraduate work: Non contact temperature detector.
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