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(87) Frese, N.; Mishra, D.; Bray, C.; Brady, C.; LaForge, A. C.; Rossi, A. R.; Gascón, J. A.; Berrah, N. Photodissociation Pathways of Methanol: Dissociation, Roaming, and Migration. The Journal of Physical Chemistry Letters 2025, 16 (43), 11324-11332. DOI: https://doi.org/10.1021/acs.jpclett.5c02294.

(86) Sulwey, D.; DiSapio, J. B.; Gascón, J. A.; Howell, A. R. 2-Halomethyleneoxetanes from 2-Methyleneoxetanes by Reaction with N-Halosuccinimides: Reactant Influences on Stereochemical Outcomes and Reaction Pathways. The Journal of Organic Chemistry 2024, 89 (22), 16571-16585. DOI: https://doi.org/10.1021/acs.joc.4c01877.

(85) Wijesiri, K.; Gascón, J. A. Structural Models of the First Molecular Events in the Heliorhodopsin Photocycle. The Journal of Physical Chemistry B 2024, 128 (25), 5966-5972. DOI: https://doi.org/10.1021/acs.jpcb.4c00804.

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(83) Zhang, J.; Zhang, Y.; Qin, Z.; Li, Z.; Tong, Z.; Zhao, Z.; Gascón, J. A.; Li, G. How Carbene Ligands Transform AuAg Alloy Nanoclusters for Electrocatalytic Urea Synthesis. Angewandte Chemie International Edition 2025, 64 (10), e202420993. DOI: https://doi.org/10.1002/anie.202420993.

(82) Kotei, P. A.; Paley, D. W.; Oklejas, V.; Mittan-Moreau, D. W.; Schriber, E. A.; Aleksich, M.; Willson, M. C.; Inoue, I.; Owada, S.; Tono, K.; et al. Engineering Supramolecular Hybrid Architectures with Directional Organofluorine Bonds. Small Science 2024, 4 (1), 2300110. DOI: https://doi.org/10.1002/smsc.202300110.

(81) Rose, J. B.; Gascón, J. A.; Sutter, M.; Sheppard, D. I.; Kerfeld, C. A.; Beck, W. F. Photoactivation of the orange carotenoid protein requires two light-driven reactions mediated by a metastable monomeric intermediate. Physical Chemistry Chemical Physics 2023, 25 (48), 33000-33012, 10.1039/D3CP04484J. DOI: https://doi.org/10.1039/D3CP04484J.

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(79) Daniels, R.; Yassin, O. A.; Toribio, J. M.; Gascón, J. A.; Sotzing, G. Re-Examining Cannabidiol: Conversion to Tetrahydrocannabinol Using Only Heat. Cannabis and Cannabinoid Research 2022, 9 (2), 486-494. DOI: https://doi.org/10.1089/can.2022.0235 (acccessed 2025/12/24).

(78) Hewage, N.; Guberman-Pfeffer, M. J.; Chaudhri, N.; Zeller, M.; Gascón, J. A.; Brückner, C. Syntheses and Aromaticity Parameters of Hexahydroxypyrrocorphin, Porphotrilactones, and Their Oxidation State Intermediates. The Journal of Organic Chemistry 2022, 87 (18), 12096-12108. DOI: https://doi.org/10.1021/acs.joc.2c01202.

(77) Wijesiri, K.; Gascón, J. A. Microsolvation Effects in the Spectral Tuning of Heliorhodopsin. The Journal of Physical Chemistry B 2022, 126 (31), 5803-5809. DOI: https://doi.org/10.1021/acs.jpcb.2c03672.

(76) Wolf, M.; Ortiz-Garcia, J. J.; Guberman-Pfeffer, M. J.; Gascón, J. A.; Quardokus, R. C. Electronic energy levels of porphyrins are influenced by the local chemical environment. RSC Advances 2022, 12 (3), 1361-1365, 10.1039/D1RA09116F. DOI: https://doi.org/10.1039/D1RA09116F.

(75) Sharawy, M.; Pigni, N. B.; May, E. R.; Gascón, J. A. A favorable path to domain separation in the orange carotenoid protein. Protein Science 2022, 31 (4), 850-863. DOI: https://doi.org/10.1002/pro.4273.

(74) An, J.; Intano, J.; Richard, A.; Kim, T.; Gascón, J. A.; Howell, A. R. Easily accessible non-aromatic heterocycles with handles: 4-bromo-2,3-dihydrofurans from 1,2-dibromohomoallylic alcohols. Chemical Science 2021, 12 (30), 10347-10353, 10.1039/D1SC01013A. DOI: https://doi.org/10.1039/D1SC01013A.

(73) Karunaratne, E.; Hill, D. W.; Pracht, P.; Gascón, J. A.; Grimme, S.; Grant, D. F. High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra. Analytical Chemistry 2021, 93 (30), 10688-10696. DOI: https://doi.org/10.1021/acs.analchem.1c02244.

(72) Gelpí-Domínguez, S.; Rossi, A. R.; Gascón, J. A. Insights into diastereotopic effects in thiolated gold nanoclusters. Chemical Physics Letters 2021, 770, 138448. DOI: https://doi.org/10.1016/j.cplett.2021.138448.

(71) Tilluck, R. W.; Ghosh, S.; Guberman-Pfeffer, M. J.; Roscioli, J. D.; Gurchiek, J. K.; LaFountain, A. M.; Frank, H. A.; Gascón, J. A.; Beck, W. F. Interexciton nonradiative relaxation pathways in the peridinin-chlorophyll protein. Cell Reports Physical Science 2021, 2 (3). DOI: https://doi.org/10.1016/j.xcrp.2021.100380 (acccessed 2025/12/24).

(70) Clark, K.; Pigni, N. B.; Wijesiri, K.; Gascón, J. A. Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach. Molecules 2021, 26 (9), 2441. DOI: https://doi.org/10.3390/molecules26092441.

(69) Saavedra-Avila, N. A.; Keshipeddy, S.; Guberman-Pfeffer, M. J.; Pérez-Gallegos, A.; Saini, N. K.; Schäfer, C.; Carreño, L. J.; Gascón, J. A.; Porcelli, S. A.; Howell, A. R. Amide-Linked C4″-Saccharide Modification of KRN7000 Provides Potent Stimulation of Human Invariant NKT Cells and Anti-Tumor Immunity in a Humanized Mouse Model. ACS Chemical Biology 2020, 15 (12), 3176-3186. DOI: https://doi.org/10.1021/acschembio.0c00707.

(68) Gurchiek, J. K.; Rose, J. B.; Guberman-Pfeffer, M. J.; Tilluck, R. W.; Ghosh, S.; Gascón, J. A.; Beck, W. F. Fluorescence Anisotropy Detection of Barrier Crossing and Ultrafast Conformational Dynamics in the S2 State of β-Carotene. The Journal of Physical Chemistry B 2020, 124 (41), 9029-9046. DOI: https://doi.org/10.1021/acs.jpcb.0c06961.

(67) Jolin, W. C.; Richard, A.; Vasudevan, D.; Gascón, J. A.; MacKay, A. A. Aluminosilicate Mineralogy and the Sorption of Organic Cations: Interplay between Electrostatic Barriers and Compound Structural Features. Environmental Science & Technology 2020, 54 (3), 1623-1633. DOI: https://doi.org/10.1021/acs.est.9b06121.

(66) Richard, A. M.; Gascón, J. A. Protein polarization effects in the thermodynamic computation of vibrational Stark shifts. Theoretical Chemistry Accounts 2019, 139 (1), 9. DOI: https://doi.org/10.1007/s00214-019-2522-2.

(65) Pigni, N. B.; Clark, K. L.; Beck, W. F.; Gascón, J. A. Spectral Signatures of Canthaxanthin Translocation in the Orange Carotenoid Protein. The Journal of Physical Chemistry B 2020, 124 (50), 11387-11395. DOI: https://doi.org/10.1021/acs.jpcb.0c08756.

(64) Guberman-Pfeffer, M. J.; Lalisse, R. F.; Hewage, N.; Brückner, C.; Gascón, J. A. Origins of the Electronic Modulations of Bacterio- and Isobacteriodilactone Regioisomers. The Journal of Physical Chemistry A 2019, 123 (34), 7470-7485. DOI: https://doi.org/10.1021/acs.jpca.9b05656.

(63) Guberman-Pfeffer, M. J.; Gascón, J. A. Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach. Molecules 2018, 23 (10), 2589. DOI: https://doi.org/10.3390/molecules23102589.

(62) Dainese, T.; Agrachev, M.; Antonello, S.; Badocco, D.; Black, D. M.; Fortunelli, A.; Gascón, J. A.; Stener, M.; Venzo, A.; Whetten, R. L.; et al. Atomically precise Au144(SR)60 nanoclusters (R = Et, Pr) are capped by 12 distinct ligand types of 5-fold equivalence and display gigantic diastereotopic effects. Chemical Science 2018, 9 (47), 8796-8805, 10.1039/C8SC04092C. DOI: https://doi.org/10.1039/C8SC04092C.

(61) Chennamadhavuni, D.; Saavedra-Avila, N. A.; Carreño, L. J.; Guberman-Pfeffer, M. J.; Arora, P.; Yongqing, T.; Pryce, R.; Koay, H.-F.; Godfrey, D. I.; Keshipeddy, S.; et al. Dual Modifications of α-Galactosylceramide Synergize to Promote Activation of Human Invariant Natural Killer T Cells and Stimulate Anti-tumor Immunity. Cell Chemical Biology 2018, 25 (5), 571-584.e578. DOI: https://doi.org/10.1016/j.chembiol.2018.02.009 (acccessed 2025/12/24).

(60) Guberman-Pfeffer, M. J.; Greco, J. A.; Birge, R. R.; Frank, H. A.; Gascón, J. A. Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein. The Journal of Physical Chemistry Letters 2018, 9 (3), 563-568. DOI: https://doi.org/10.1021/acs.jpclett.7b03211.

(59) Pote, A. R.; Vannam, R.; Richard, A.; Gascón, J.; Peczuh, M. W. Formation of and Glycosylation with Per-O-Acetyl Septanosyl Halides: Rationalizing Complex Reactivity En Route to p-Nitrophenyl Septanosides. European Journal of Organic Chemistry 2018, 2018 (14), 1709-1719. DOI: https://doi.org/10.1002/ejoc.201800310.

(58) Yang, B.; Hewage, N.; Guberman-Pfeffer, M. J.; Wax, T.; Gascón, J. A.; Zhao, J.; Agrios, A. G.; Brückner, C. The limited extent of the electronic modulation of chlorins and bacteriochlorins through chromene-annulation. Physical Chemistry Chemical Physics 2018, 20 (27), 18233-18240, 10.1039/C8CP02712A. DOI: https://doi.org/10.1039/C8CP02712A.

(57) Guberman-Pfeffer, M. J.; Greco, J. A.; Samankumara, L. P.; Zeller, M.; Birge, R. R.; Gascón, J. A.; Brückner, C. Bacteriochlorins with a Twist: Discovery of a Unique Mechanism to Red-Shift the Optical Spectra of Bacteriochlorins. Journal of the American Chemical Society 2017, 139 (1), 548-560. DOI: https://doi.org/10.1021/jacs.6b12419.

(56) Bobbitt, J. M.; Eddy, N. A.; Cady, C. X.; Jin, J.; Gascon, J. A.; Gelpí-Dominguez, S.; Zakrzewski, J.; Morton, M. D. Preparation of Some Homologous TEMPO Nitroxides and Oxoammonium Salts; Notes on the NMR Spectroscopy of Nitroxide Free Radicals; Observed Radical Nature of Oxoammonium Salt Solutions Containing Trace Amounts of Corresponding Nitroxides in an Equilibrium Relationship. The Journal of Organic Chemistry 2017, 82 (18), 9279-9290. DOI: https://doi.org/10.1021/acs.joc.7b00846.

(55) Agrachev, M.; Antonello, S.; Dainese, T.; Gascón, J. A.; Pan, F.; Rissanen, K.; Ruzzi, M.; Venzo, A.; Zoleo, A.; Maran, F. A magnetic look into the protecting layer of Au25 clusters. Chemical Science 2016, 7 (12), 6910-6918, 10.1039/C6SC03691K. DOI: https://doi.org/10.1039/C6SC03691K.

(54) Askerka, M.; Ho, J.; Batista, E. R.; Gascón, J. A.; Batista, V. S. The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes. In Methods in Enzymology, Voth, G. A. Ed.; Vol. 577; Academic Press, 2016; pp 443-481.

(53) Hyland, M. A.; Hewage, N.; Panther, K.; Nimthong-Roldán, A.; Zeller, M.; Samaraweera, M.; Gascon, J. A.; Brückner, C. Chromene-Annulated Bacteriochlorins. The Journal of Organic Chemistry 2016, 81 (9), 3603-3618. DOI: https://doi.org/10.1021/acs.joc.6b00273.

(52) Mollahosseini, M.; Karunaratne, E.; Gibson, G. N.; Gascón, J. A.; Papadimitrakopoulos, F. Fullerene-Assisted Photoinduced Charge Transfer of Single-Walled Carbon Nanotubes through a Flavin Helix. Journal of the American Chemical Society 2016, 138 (18), 5904-5915. DOI: https://doi.org/10.1021/jacs.5b13496.

(51) Varnholt, B.; Guberman-Pfeffer, M. J.; Oulevey, P.; Antonello, S.; Dainese, T.; Gascón, J. A.; Bürgi, T.; Maran, F. Vibrational Coupling Modulation in n-Alkanethiolate Protected Au25(SR)180 Clusters. The Journal of Physical Chemistry C 2016, 120 (44), 25378-25386. DOI: https://doi.org/10.1021/acs.jpcc.6b07592.

(50) Magpusao, A. N.; Omolloh, G.; Johnson, J.; Gascón, J.; Peczuh, M. W.; Fenteany, G. Cardiac Glycoside Activities Link Na+/K+ ATPase Ion-Transport to Breast Cancer Cell Migration via Correlative SAR. ACS Chemical Biology 2015, 10 (2), 561-569. DOI: https://doi.org/10.1021/cb500665r.

(49) Guberman-Pfeffer, M. J.; Ulcickas, J.; Gascón, J. A. Connectivity-Based Biocompatible Force Field for Thiolated Gold Nanoclusters. The Journal of Physical Chemistry C 2015, 119 (49), 27804-27812. DOI: https://doi.org/10.1021/acs.jpcc.5b08648.

(48) Samaraweera, M.; Jolin, W.; Vasudevan, D.; MacKay, A. A.; Gascón, J. A. Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method. Environmental Science & Technology Letters 2014, 1 (6), 284-289. DOI: https://doi.org/10.1021/ez500136g.

(47) Dainese, T.; Antonello, S.; Gascón, J. A.; Pan, F.; Perera, N. V.; Ruzzi, M.; Venzo, A.; Zoleo, A.; Rissanen, K.; Maran, F. Au25(SEt)18, a Nearly Naked Thiolate-Protected Au25 Cluster: Structural Analysis by Single Crystal X-ray Crystallography and Electron Nuclear Double Resonance. ACS Nano 2014, 8 (4), 3904-3912. DOI: https://doi.org/10.1021/nn500805n.

(46) Ho, J.; Newcomer, M. B.; Ragain, C. M.; Gascon, J. A.; Batista, E. R.; Loria, J. P.; Batista, V. S. MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex. Journal of Chemical Theory and Computation 2014, 10 (11), 5125-5135. DOI: https://doi.org/10.1021/ct500571k.

(45) Pahalagedara, M. N.; Samaraweera, M.; Dharmarathna, S.; Kuo, C.-H.; Pahalagedara, L. R.; Gascón, J. A.; Suib, S. L. Removal of Azo Dyes: Intercalation into Sonochemically Synthesized NiAl Layered Double Hydroxide. The Journal of Physical Chemistry C 2014, 118 (31), 17801-17809. DOI: https://doi.org/10.1021/jp505260a.

(44) Sharifi, R.; Samaraweera, M.; Gascón, J. A.; Papadimitrakopoulos, F. Thermodynamics of the Quasi-Epitaxial Flavin Assembly around Various-Chirality Carbon Nanotubes. Journal of the American Chemical Society 2014, 136 (20), 7452-7463. DOI: https://doi.org/10.1021/ja502714z.

(43) Garbuio, L.; Li, Y.; Antonello, S.; Gascón, J. A.; Lawler, R. G.; Lei, X.; Murata, Y.; Turro, N. J.; Maran, F. Interaction of H2@C60 and Nitroxide through Conformationally Constrained Peptide Bridges. Photochemistry and Photobiology 2014, 90 (2), 439-447. DOI: https://doi.org/10.1111/php.12191.

(42) Antonello, S.; Perera, N. V.; Ruzzi, M.; Gascón, J. A.; Maran, F. Interplay of Charge State, Lability, and Magnetism in the Molecule-like Au25(SR)18 Cluster. Journal of the American Chemical Society 2013, 135 (41), 15585-15594. DOI: https://doi.org/10.1021/ja407887d.

(41) Farber, E.; Rudnitskaya, A.; Keshipeddy, S.; Lao, K. S.; Gascón, J. A.; Howell, A. R. Silicon Acceleration of a Tandem Alkene Isomerization/Electrocyclic Ring-opening of 2-Methyleneoxetanes to α,β-Unsaturated Methylketones. The Journal of Organic Chemistry 2013, 78 (22), 11213-11220. DOI: https://doi.org/10.1021/jo4014645.

(40) Banerjee, S.; Montgomery, J. A.; Gascón, J. A. A QM/MM approach for the study of monolayer-protected gold clusters. Journal of Materials Science 2012, 47 (21), 7686-7692. DOI: https://doi.org/10.1007/s10853-012-6356-8.

(39) Ju, S.-Y.; Abanulo, D. C.; Badalucco, C. A.; Gascón, J. A.; Papadimitrakopoulos, F. Handedness Enantioselection of Carbon Nanotubes Using Helical Assemblies of Flavin Mononucleotide. Journal of the American Chemical Society 2012, 134 (32), 13196-13199. DOI: https://doi.org/10.1021/ja305250g.

(38) Sandberg, D. J.; Rudnitskaya, A. N.; Gascón, J. A. QM/MM Prediction of the Stark Shift in the Active Site of a Protein. Journal of Chemical Theory and Computation 2012, 8 (8), 2817-2823. DOI: https://doi.org/10.1021/ct300409t.

(37) Rudnitskaya, A. N.; Eddy, N. A.; Fenteany, G.; Gascón, J. A. Recognition and Reactivity in the Binding between Raf Kinase Inhibitor Protein and Its Small-Molecule Inhibitor Locostatin. The Journal of Physical Chemistry B 2012, 116 (34), 10176-10181. DOI: https://doi.org/10.1021/jp303140j.

(36) Das, R. S.; Samaraweera, M.; Morton, M.; Gascón, J. A.; Basu, A. K. Stability of N-Glycosidic Bond of (5′S)-8,5′-Cyclo-2′-deoxyguanosine. Chemical Research in Toxicology 2012, 25 (11), 2451-2461. DOI: https://doi.org/10.1021/tx300302a.

(35) Menikarachchi, L. C.; Gascón, J. A. An extrapolation method for computing protein solvation energies based on density fragmentation of a graphical surface tessellation. Journal of Molecular Graphics and Modelling 2011, 30, 38-45. DOI: https://doi.org/10.1016/j.jmgm.2011.06.001.

(34) Duff Jr, M. R.; Fyvie, W. S.; Markad, S. D.; Frankel, A. E.; Kumar, C. V.; Gascón, J. A.; Peczuh, M. W. Computational and experimental investigations of mono-septanoside binding by Concanavalin A: correlation of ligand stereochemistry to enthalpies of binding. Organic & Biomolecular Chemistry 2011, 9 (1), 154-164, 10.1039/C0OB00425A. DOI: https://doi.org/10.1039/C0OB00425A.

(33) Venzo, A.; Antonello, S.; Gascón, J. A.; Guryanov, I.; Leapman, R. D.; Perera, N. V.; Sousa, A.; Zamuner, M.; Zanella, A.; Maran, F. Effect of the Charge State (z = −1, 0, +1) on the Nuclear Magnetic Resonance of Monodisperse Au25[S(CH2)2Ph]18z Clusters. Analytical Chemistry 2011, 83 (16), 6355-6362. DOI: https://doi.org/10.1021/ac2012653.

(32) Beshir, A. B.; Argueta, C. E.; Menikarachchi, L. C.; Gascon, J. A.; Fenteany, G. Locostatin Disrupts Association of Raf Kinase Inhibitor Protein With Binding Proteins by Modifying a Conserved Histidine Residue in the Ligand-Binding Pocket. 2011, 2 (1), 47-58. DOI: https://doi.org/10.1615/ForumImmunDisTher.v2.i1.60.

(31) Bandara, H. M. D.; Cawley, S.; Gascón, J. A.; Burdette, S. C. Short-Circuiting Azobenzene Photoisomerization with Electron-Donating Substituents and Reactivating the Photochemistry with Chemical Modification. European Journal of Organic Chemistry 2011, 2011 (16), 2916-2919. DOI: https://doi.org/10.1002/ejoc.201100216.

(30) Perera, N. V.; Isley, W.; Maran, F.; Gascón, J. A. Molecular Modeling Characterization of a Conformationally Constrained Monolayer-Protected Gold Cluster. The Journal of Physical Chemistry C 2010, 114 (38), 16043-16050. DOI: https://doi.org/10.1021/jp102585n.

(29) Bandara, H. M. D.; Friss, T. R.; Enriquez, M. M.; Isley, W.; Incarvito, C.; Frank, H. A.; Gascon, J.; Burdette, S. C. Proof for the Concerted Inversion Mechanism in the trans→cis Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer Locking. The Journal of Organic Chemistry 2010, 75 (14), 4817-4827. DOI: https://doi.org/10.1021/jo100866m.

(28) Lochana, C. M.; Jose, A. G. QM/MM Approaches in Medicinal Chemistry Research. Current Topics in Medicinal Chemistry 2010, 10 (1), 46-54. DOI: http://dx.doi.org/10.2174/156802610790232297.

(27) Diego, P. A. C.; Bajrami, B.; Jiang, H.; Shi, Y.; Gascon, J. A.; Yao, X. Site-Preferential Dissociation of Peptides with Active Chemical Modification for Improving Fragment Ion Detection. Analytical Chemistry 2010, 82 (1), 23-27. DOI: https://doi.org/10.1021/ac902120k.

(26) Farber, E.; Herget, J.; Gascón, J. A.; Howell, A. R. Unexpected Cleavage of 2-Azido-2-(hydroxymethyl)oxetanes: Conformation Determines Reaction Pathway? The Journal of Organic Chemistry 2010, 75 (22), 7565-7572. DOI: https://doi.org/10.1021/jo101328c.

(25) Sproviero, E. M.; Newcomer, M. B.; Gascón, J. A.; Batista, E. R.; Brudvig, G. W.; Batista, V. S. The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules. Photosynthesis Research 2009, 102 (2), 455-470. DOI: https://doi.org/10.1007/s11120-009-9467-6.

(24) Sproviero, E. M.; Gascón, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations. Journal of the American Chemical Society 2008, 130 (21), 6728-6730. DOI: https://doi.org/10.1021/ja801979n.

(23) Sproviero, E. M.; McEvoy, J. P.; Gascón, J. A.; Brudvig, G. W.; Batista, V. S. Computational insights into the O2-evolving complex of photosystem II. Photosynthesis Research 2008, 97 (1), 91-114. DOI: https://doi.org/10.1007/s11120-008-9307-0.

(22) Sproviero, E. M.; Gascón, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes. Coordination Chemistry Reviews 2008, 252 (3), 395-415. DOI: https://doi.org/10.1016/j.ccr.2007.09.006.

(21) Gascón, J. A.; Sproviero, E. M.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. Ligation of The C-Terminus of The D1 Polypeptide of Photosystem II to the Oxygen Evolving Complex: A DFT-QM/MM Study. In Photosynthesis. Energy from the Sun, Dordrecht, 2008//, 2008; Allen, J. F., Gantt, E., Golbeck, J. H., Osmond, B., Eds.; Springer Netherlands: pp 363-368.

(20) Menikarachchi, L. C.; Gascón, J. A. Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM. Journal of Molecular Modeling 2008, 14 (6), 1-9. DOI: https://doi.org/10.1007/s00894-008-0306-z.

(19) Sproviero, E. M.; Shinopoulos, K.; Gascón, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions of the Royal Society B: Biological Sciences 2007, 363 (1494), 1149-1156. DOI: https://doi.org/10.1098/rstb.2007.2210 (acccessed 12/24/2025).

(18) Zhang, Y.; Gascón, J. A. QM/MM investigation of structure and spectroscopic properties of a vanadium-containing peroxidase. Journal of Inorganic Biochemistry 2008, 102 (8), 1684-1690. DOI: https://doi.org/10.1016/j.jinorgbio.2008.04.006.

(17) Sproviero, E. M.; Gascón, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II. Journal of the American Chemical Society 2008, 130 (11), 3428-3442. DOI: https://doi.org/10.1021/ja076130q.

(16) Beshir, A. B.; Guchhait, S. K.; Gascón, J. A.; Fenteany, G. Synthesis and structure–activity relationships of metal–ligand complexes that potently inhibit cell migration. Bioorganic & Medicinal Chemistry Letters 2008, 18 (2), 498-504. DOI: https://doi.org/10.1016/j.bmcl.2007.11.099.

(15) Sproviero, E. M.; Gascón, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. Current Opinion in Structural Biology 2007, 17 (2), 173-180. DOI: https://doi.org/10.1016/j.sbi.2007.03.015.

(14) Gascon, J. A.; Leung, S. S. F.; Batista, E. R.; Batista, V. S. A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials. Journal of Chemical Theory and Computation 2006, 2 (1), 175-186. DOI: https://doi.org/10.1021/ct050218h.

(13) Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. 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. Journal of Inorganic Biochemistry 2006, 100 (4), 786-800. DOI: https://doi.org/10.1016/j.jinorgbio.2006.01.017.

(12) Gascón, J. A.; Sproviero, E. M.; Batista, V. S. Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin. Accounts of Chemical Research 2006, 39 (3), 184-193. DOI: https://doi.org/10.1021/ar050027t.

(11) Sproviero, E. M.; Gascón, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. QM/MM Models of the O2-Evolving Complex of Photosystem II. Journal of Chemical Theory and Computation 2006, 2 (4), 1119-1134. DOI: https://doi.org/10.1021/ct060018l.

(10) McEvoy, J.; Gascón, J. A.; Sproviero, E. M.; Batista, V. S.; Brudvig, G. W. Computational structural model of the oxygen evolving complex in photosystem II: complete ligation by protein, water and chloride. In Photosynthesis: Fundamental Aspects to Global Perspectives, Allen Press, 2005; pp 278-280.

(9) Gascón, J. A.; Sproviero, E. M.; Batista, V. S. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal of Chemical Theory and Computation 2005, 1 (4), 674-685. DOI: https://doi.org/10.1021/ct0500850.

(8) Gascón, J. A.; Pastawski, H. M. Surface Effects On The Statistics Of The Local Density Of States In Metallic Nanoparticles: Manifestation On The NMR Spectra. Modern Physics Letters B 2005, 19 (25), 1285-1294. DOI: https://doi.org/10.1142/s0217984905009250.

(7) McEvoy, J. P.; Gascon, J. A.; Batista, V. S.; Brudvig, G. W. The mechanism of photosynthetic water splitting. Photochemical & Photobiological Sciences 2005, 4 (12), 940-949. DOI: https://doi.org/10.1039/b506755c.

(6) Gascon, J. A.; Batista, V. S. QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision. Biophysical Journal 2004, 87 (5), 2931-2941. DOI: https://doi.org/10.1529/biophysj.104.048264.

(5) Gascón, J. A.; Hall, R. W.; Ludewigt, C.; Haberland, H. Structure of XeN+ clusters (N=3–30): Simulation and experiment. The Journal of Chemical Physics 2002, 117 (18), 8391-8403. DOI: https://doi.org/10.1063/1.1512277.

(4) Gascón, J. A.; Hall, R. W. Absorption Spectra and Geometries of ArN+ (N = 30−60). The Journal of Physical Chemistry B 2001, 105 (28), 6579-6582. DOI: https://doi.org/10.1021/jp0100102.

(3) Gascon, J. A.; Hall, R. W. Photoabsorption spectra of argon cation clusters: Monte Carlo simulations using many-body polarization. The Journal of Chemical Physics 2000, 113 (17), 7204-7210. DOI: https://doi.org/10.1063/1.1312825.

(2) Pastawski, H. M.; Gascón, J. A. NMR line shape in metallic nanoparticles: A matrix continued fractions evaluation. Physical Review B 1997, 56 (8), 4887-4892. DOI: https://doi.org/10.1103/PhysRevB.56.4887.

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