Postdoctoral Associate, Yale University, 2002-2006 Ph.D. Louisiana State University Licenciado in Physics Universidad Nacional de Cordoba, Argentina

Development and implementation of quantum mechanics/molecular mechanics (QM/MM) methods in bio-macromolecules. Structural and electronic properties of protein active sites. Studies of large-scale polarization effects in proteins. Computational modeling and characterization of monolayer protected nanoparticles.

Cardiac glycoside activities link Na+/K+ ATPase ion-transport to breast cancer cell migration via correlative SAR Anniefer N Magpusao, George Omolloh, Joshua Johnson, José Gascón, Mark W Peczuh, Gabriel Fenteany ACS Chemical Biology 2015 X:xx-xx

MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex Junming Ho, Michael B Newcomer, Christina M Ragain, Jose A Gascon, Enrique R Batista, J Patrick Loria, Victor S Batista J. Chem. Theor. Comput. 2014 10:5125-5135

Removal of Azo Dyes: Intercalation into Sonochemically Synthesized NiAl Layered Double Hydroxide Madhavi N Pahalagedara, Milinda Samaraweera, Saminda Dharmarathna, Chung-Hao Kuo, Lakshitha R Pahalagedara, José A Gascón, Steven L Suib J. Phys. Chem. C 2014 118:17801-17809

Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method Milinda Samaraweera, William Jolin, Dharni Vasudevan, Allison A. MacKay, and José A. Gascón Env. Sci. & Tech. Letts. 2014 1:284-289

Thermodynamics of the Quasi-Epitaxial Flavin Assembly around Various-Chirality Carbon Nanotubes Sharifi R, Samaraweera M, Gascón JA, Papadimitrakopoulos F J. Am. Chem. Soc. 2014 ASAP:00

Au25(SEt)18, a Nearly Naked Thiolate-Protected Au25 Cluster: Structural Analysis by Single Crystal X-ray Crystallography and Electron Nuclear Double Resonance Dainese T, Antonello S, Gascón JA, Pan F, Perera NV, Ruzzi M, Venzo A, Zoleo A, Rissanen K, Maran F ACS Nano 2014 8:3904–3912

Interaction of H2@C60 and Nitroxide through Conformationally Constrained Peptide Bridges Garbuio L, Li Y, Antonello S, Gascón JA, Lawler RG, Lei X, Murata Y, Turro NJ, Maran F. Photochem. Photobiol. 2013 90:439–447

Silicon acceleration of a tandem alkene isomerization/electrocyclic ring-opening of 2-methyleneoxetanes to α,β-unsaturated methylketones Farber E, Rudnitskaya A, Keshipeddy S, Lao KS, Gascón JA, Howell AR. J. Org. Chem. 2013 78:11213–11220

Interplay of Charge State, Lability, and Magnetism in the Molecule-like Au25(SR)18 Cluster Sabrina Antonello, Neranjan V. Perera, Marco Ruzzi, José A. Gascón, and Flavio Maran J. Am. Chem. Soc. 2013 135:15585–15594

A QM/MM approach for the study of monolayer-protected gold clusters. Sandipan Banerjee, John A. Montgomery Jr, and Jose A. Gascon J. Mater. Sci. 2012 47:7686-7692

Recognition and Reactivity in the Binding Between Raf Kinase Inhibitor Protein and its Small-Molecule Inhibitor Locostatin Alexandra Rudnitskaya, Nicholas Eddy, Gabriel Fenteany, and Jose A. Gascon J. Phys. Chem. B. 2012 116:7686-7692

Handedness Enantioselection of Carbon Nanotubes Using Helical Assemblies of Flavin Mononucleotide. Sang-Yong Ju, Darlington C. Abanulo, Christopher A. Badalucco, Jose A. Gascon, and Fotios Papadimitrakopoulos J. Am. Chem. Soc. 2012 134:13196–13199

QM/MM Prediction of the Stark Shift in the Active Site of a Protein Daniel J. Sandberg, Alexandra Rudnitskaya, and Jose A. Gascon J. Chem. Theor. Comput. 2012 8:2817–2823

Effect of the Charge State (z = −1, 0, +1) on the Nuclear Magnetic Resonance of Monodisperse Au25[S(CH2)2Ph]18(z) Clusters. Alfonso Venzo, Sabrina Antonello, Jose A. Gascon, Ivan Guryanov, Richard D. Leapman, Neranjan V. Perera, Alioscka Sousa, Martina Zamuner, Alessandro Zanella, and Flavio Maran. Anal. Chem. 2011 83 (16):pp 6355–6362

An extrapolation method for computing protein solvation energies based on density fragmentation of a graphical surface tessellation Menikarachchi, L.C.; Gascón, J.A J. Mol. Graph. Model. 2011 30:38–45

Short-Circuiting Azobenzene Photoisomerization with Electron-Donating Substituents and Reactivating the Photochemistry with Chemical Modification H. M. Dhammika Bandara, Shannon Cawley, Jose Gascon and Shawn C. Burdette Eur. J. Org. Chem. 2011 2011:2916-2919

Locostatin disrupts association of Raf kinase inhibitor protein with binding proteins by modifying a conserved histidine residue in the ligand-binding pocket Beshir, A.B.; Argueta, C.E.; Menikarachchi, L.C.; Gascón, J.A.; Fenteany, G. Forum Immuno. Dis. Ther. 2011 2:47–58

Computational and experimental investigations of mono-septanoside binding by Concanavalin A: correlation of ligand stereochemistry to enthalpies of binding Michael R. Duff Jr., W. Sean Fyvie, Shankar D. Markad, Alexandra E. Frankel, Challa V. Kumar, José A. Gascón and Mark W. Peczuh Org. Biomol. Chem. 2011 9:154-164

Unexpected Cleavage of 2-Azido-2-(hydroxymethyl)oxetanes: Conformation Determines Reaction Pathway? Elisa Farber, Jackson Herget, Jose A. Gascon, and Amy R. Howell J. Org. Chem. 2010 75:7565–7572

Molecular Modeling Characterization of a Conformationally Constrained Monolayer-Protected Gold Cluster Neranjan V. Perera, William Isley, Flavio Maran, and Jose. A. Gascon J. Phys. Chem. C 2010 114:16043-16050