Publications


39.	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
38.	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
37.	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
36.	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
35.	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
34.	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
33.	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
32.	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
31.	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
30.	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
29.	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
28.	Proof for the Concerted Inversion Mechanism in the trans-cis Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer Locking. H. M. Dhammika Bandara, Tracey R. Friss, Miriam M. Enriquez, William Isley, Christopher Incarvito, Harry A. Frank, Jose Gascon and Shawn C. Burdette J. Org. Chem. 2010 75:4817-4827
27.	QM/MM Approaches in Medicinal Chemistry Research Lochana C. Menikarachchi and Jose. A. Gascon Curr. Topics Med. Chem. 2010 10:46-54
26.	Site-Preferential Dissociation of Peptides with Active Chemical Modification for Improving Fragment Ion Detection Pamela Ann C. Diego, Bekim Bajrami, Hui Jiang, Yu Shi, Jose A. Gascon and Xudong Yao Anal. Chem. 2010 82:23-27
25.	The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules E. M. Sproviero, M. B. Newcomer, J. A. Gascón, E. R. Batista, G. W. Brudvig, and V. S. Batista Photos. Res. 2009 102:455-470
24.	QM/MM Investigation of Structure and Spectroscopic Properties of a Vanadium-Containing Peroxidase Y. Zhang and J. A. Gascon. J. Inorg. Biochem. 2008 102:1684–1690
23.	Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM. L. C. Menikarachchi and J. A. Gascon. J. Mol. Mod. 2008 14:1-9
22.	Synthesis and structure-activity relationships of metal-ligand complexes that potently inhibit cell migration A. B. Beshir, S. K. Guchhait, J. A. Gascon, G. Fenteany Bioorg. Med. Chem. Lett. 2008 8:498-504
21.	A Model of the Oxygen Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations E. M. Sproviero, J. P. McEvoy, J. A. Gascon, G. W. Brudvig and V. S. Batista J. Am. Chem. Soc. 2008 130:6728–6730
20.	Computational insights into the O2-evolving complex of photosystem II E. M. Sproviero, J. P. McEvoy, J. A. Gascon, G. W. Brudvig and V. S. Batista. Photosyn. Res. 2008 97:91-114