Publications:
24. QM/MM Investigation of Structure and Spectroscopic Properties of a Vanadium-Containing Peroxidase. J. Inorg. Biochem. In press. 2008. Y. Zhang and J. A. Gascon.

23. Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM. J. Mol. Mod. In press. 2008, L. C. Menikarachchi and J. A. Gascon. 
22. Synthesis and structure-activity relationships of metal-ligand complexes that potently inhibit cell migration. Bioorg. Med. Chem. Lett. 8. 498-504, 2008,  A. B. Beshir, S. K. Guchhait, J. A. Gascon, G. Fenteany. 

21.  Computational insights into the O2-evolving complex of photosystem II. Photosyn. Res. in press, 2008. E. M. Sproviero, J. P. McEvoy, J. A. Gascon, G. W. Brudvig and V. S. Batista.

20.  A Model of the Oxygen Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations,   J. Am. Chem. Soc., in press, 2008 E. M. Sproviero, J. P. McEvoy, J. A. Gascon, G. W. Brudvig and V. S. Batista.

19. QM/MM Study of the Catalytic Cycle of Water Splitting in Photosystem II. J. Am. Chem. Soc. 130: 3428-3442, 2008. E. M Sproviero, J. A. Gascon, J. P. McEvoy, and G. W. Brudvig, V. S. Batista.

18. Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes. Coord. Chem. Rev. 252:395-415, 2008. E. M Sproviero, J. A. Gascon, J. P. McEvoy, and G. W. Brudvig, V. S. Batista.

17. Ligation of the C-terminus of the D1-polypeptide of photosystem II to the Oxygen Evolving Complex of Photosystem II. Photosynthesis. Energy from the Sun. 14th International Congress on Photosynthesis. Eds. J. F. Allen, E. Gautt, J.H. Golbeck and B. Osmond, p. 363-368, 2008, Springer. J. A. Gascon, E. M Sproviero,  J. P. McEvoy, and G. W. Brudvig, V. S. Batista.

16. QM/MM computational studies of substrate water binding to the oxygen evolving complex of Photosystem II. Phil. Trans. R. Soc. London B 363:1149-1156, 2008. E. M Sproviero, K. Shinopoulos, J. A. Gascon, J. P. McEvoy, and G. W. Brudvig, V. S. Batista. 

15.  Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. Current Opi. Struc. Biol., Vol 17, 173, 2007. E. M Sproviero, J. A. Gascon, J. P. McEvoy, and G. W. Brudvig, V. S. Batista.
14.    QM/MM Models of the O2-Evolving Complex of Photosystem II. J. Chem. Theory Comput., Vol 2, 1119, 2006. E. M Sproviero, J. A. Gascon, J. P. McEvoy, and G. W. Brudvig, V. S. Batista.
13.    Characterization of Synthetic Oxomanganese Complexes and the Inorganic-Core of the O2-Evolving Complex in Photosystem II: Evaluation of the DFT/B3LYP Level of Theory. J. Inorg. Biochem. Vol 100, 786, 2006. Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy,  Gary W. Brudvig and Victor S. Batista.
12.    Computational Studies of the Primary Photo-Transduction Event in Visual Rhodopsin. Acc. Chem. Res., Vol. 39, 184, 2006.  Jose A. Gascon, Eduardo M. Sproviero, and Victor S. Batista.
11.    A self-Consistent Space-Domain Decomposition Method for QM/MM computations of Protein Electrostatic Potentials.  J. Chem. Theory Comput., Vol 2, 175, 2006. J. A. Gascon, S. F. S. Leung, E. R. Batista, and V. S. Batista.
10.    Surface Effects in the Statistics of the Local Density of States in Metallic Nanoparticles: Manifestation on the NMR Spectra. Modern Physics Letters B, Vol 19. No. 25 1285, 2005. J. A. Gascon and H. M. Pastawski.

9.    The mechanism of photosynthetic water splitting. Photochem. Photobiol. Sci., Vol. 12, 940, 2005. James P. McEvoy, Jose A. Gascon, Victor S. Batista and Gary W. Brudvig. 

8.    QM/MM Study of the NMR Spectroscopy of the Retinylidene Chromophore in Visual Rhodopsin.  J. Chem. Theory Comput. Vol. 1, 674, 2005. J. A. Gascon, E. M. Sproviero, and V. S. Batista
7.    Computational Structural Model of the Oxygen Evolving Complex in Photosystem II: Complete Ligation by Protein, Water and Chloride. J. P. McEvoy, J. A. Gascon, E. M. Sproviero, V. S. Batista, and G. W. Brudvig. In Photosynthesis: Fundamental Aspects to Global Perspectives, vol. 1, (D. Bruce and A. van der Est, ed.) Allen Press 2004.

6.    QM/MM study of Energy Storage and molecular rearrangements due to the Primary Event in Vision. Biophysical Journal. Vol 87, 2931, 2004. J. A. Gascon and V. S. Batista
5.    Structure of XeN+ clusters (N = 3-30) : simulation and experiment. Journal of Chemical Physics, Vol 117, 8391, 2002. J. A. Gascon, R. W. Hall, C. Ludewigt, and H. Haberland.

4.    Absorption spectra and geometries of ArN+ (N = 30-60). Journal of Physical Chemistry B, Vol. 105, 6579, 2001. J. A. Gascon and R. W. Hall. 

3.    Photoabsorption spectra of argon cation clusters: Monte Carlo simulations using many-body polarization. Journal of Chemical Physics, Vol. 113, n17, 7204, 2000. J. A. Gascon and R. W. Hall.

2.    NMR line shape in metallic nanoparticles: a matrix continued fraction calculation. Physical Review B, Vol. 56, 4887, 1997. H. M. Pastawski and J. A. Gascon.

1.    NMR characterization of metallic nanoparticles: a manifestation  of mesoscopic phenomena. Anales de la Asociación Química Argentina, Vol. 84, 397, 1996. H. M. Pastawski and J. A. Gascon.