The City University of New York

(Corresponding authors are indicated by *, authors with equal contributions are indicated by †, undergraduate authors contributions are indicated by §)

2025

Mahil Kothalawala, Shaan Shirazi§, Qian Wang, Ahava Collado§, Angelo Bongiorno, Rupal Gupta*: "Molecular Basis of Calcium Induced Acidic Shift in Antimicrobial Zinc Sequestration by S100A12", J. Phys. Chem. B, 2025, publish in process.

2024

Qian Wang, Christopher DiForte, Aleksey Aleshintsev, Gianna Elci§, Shibani Bhattacharya, Angelo Bongiorno, Rupal Gupta*: "Calcium mediated static and dynamic allostery in S100A12: Implications for target recognition by S100 proteins", Protein Science, 2024, 33(4):e4955.

Qian Wang, Hanbin Li, Uran Bujupi§, Janosch Gröning, Andreas Stolz, Angelo Bongiorno, Rupal Gupta*: "Oxygen Activation in Aromatic Ring Cleaving Salicylate Dioxygenase: Detection of Reaction Intermediates with a Nitro‐substituted Substrate Analog", ChemBioChem, 2024, 25(8):e202400023.

Qian Wang, Aleksey Aleshintsev, Kamal Rai, Eric Jin, Rupal Gupta*: "Proton Transfer via Arginine with Suppressed pKa Mediates Catalysis by Gentisate and Salicylate Dioxygenase", J. Phys. Chem. B, 2024, 128(284):6797–6805.

2022

Qian Wang, Deniz Kuci§, Shibani Bhattacharya, Jodi A. Hadden‐Perilla and Rupal Gupta*: "Dynamic regulation of Zn( II ) sequestration by calgranulin C", Protein Science, 2022, 31(9):e4403.

2020

Qian Wang†, Aleksey Aleshintsev†, Aneesha N. Jose§, James M. Aramini and Rupal Gupta*: "Calcium regulates S100A12 zinc sequestration by limiting structural variations", ChemBioChem, 2020, 21, 1372.

2019

Qian Wang, Aleksey Aleshintsev, David Bolton, Jianqin Zhuang, Michael Brenowitz and Rupal Gupta*: "Ca(II) and Zn(II) cooperate to modulate the structure and self-assembly of S100A12", Biochemistry, 2019, 58, 2269-2281.

Aleksey Aleshintsev, Erik Eppinger, Janosch A. D. Gröning, Andreas Stolz and Rupal Gupta*: "Substrate promiscuity and active site differences in gentisate 1,2-dioxygenases: electron paramagnetic resonance study", J. Biol. Inorg. Chem., 2019, doi.org/10.1007/s00775-019-01646-5.

2018

Roshaan Surendhran, Alexander A. D'Arpino, Bao Y. Sciscent, Alan E. Friedman, Samantha N. MacMilan, Rupal Gupta, David C. Lacy: "Deciphering the mechanism of O2 reduction with electronically tunable non-heme iron enzyme model complexes", Chemical Science, 2018, 9, 5773-5780.

Jodi Kraus†, Rupal Gupta†, Jenna Yehl, Manman Lu, David A. Case, Angela M. Gronenborn, Mikael Akke and Tatyana Polenova: "Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations", Journal of Physical Chemistry B, 2018, 122, 2931-2939.

Rupal Gupta*, John Stringer, Jochem Struppe, Dieter Rehder and Tatyana Polenova*: "Direct detection and characterization of bioinorganic peroxo moieties in a vanadium complex by 17O solid-state NMR and density functional theory", Solid State Nuclear Magnetic Resonance, 2017, 91, 15-20.

Rupal Gupta and Tatyana Polenova: "Magic angle spinning NMR spectroscopy guided atomistic characterization of structure and dynamics in HIV-1 protein assemblies", Current Opinions in Colloid & Interface Science, 2018, 33, 19-34.

2017

Rupal Gupta, Wenlin Huang, Lynn Francesconi and Tatyana Polenova: "Effect of positional isomerism and vanadium substitution on 51V magic angle spinning NMR Spectra of Wells-Dawson polyoxotungstates", Solid State Nuclear Magnetic Resonance, 2017, 84, 28-33.

Marial Makrinch, Rupal Gupta, Tatyana Polenova, Amir Goldbourt: “Saturation Capability of Short Phase Modulated Pulses Facilitates the Measurement of Longitudinal Relaxation Times of Quadrupolar Nuclei ”, Solid State Nuclear Magnetic Resonance, 2017, 84, 196-203.

(Corresponding authors are indicated by *, authors with equal contributions are indicated by †, undergraduate authors contributions are indicated by §)

2016

Rupal Gupta, Manman Lu, Guangjin Hou, Marc Caporini, Melanie Rosay, Wener Maas, Jochem Struppe, Christopher Suiter, Jinwoo Ahn, In-Ja Byeon et al.: “Dynamic Nuclear Polarization Enhanced MAS NMR Spectroscopy for Structural Analysis of HIV-1 Protein Assemblies”, Journal of Physical Chemistry B, 2016, 120, 329-339.

2015

Rupal Gupta, Taketo Taguchi, Benedikt Lassalle-Kaiser, Emile Bominaar, Junko Yano, Michael Hendrich, A. S. Borovik: “High-Spin Mn-Oxo Complexes and their Relevance to the Oxygen-Evolving Complex within Photosystem II”, Proceedings of the National Academy of Science of the United States of America, 2015, 112, 5319-5324. (Featured in Nature Chemistry)

Rupal Gupta, Guangjin Hou, Rokus Renirie, Tatyana Polenova: “51V NMR Crystallography of Vanadium Chloroperoxidase and its Directed Evolution P395D/L241V/T343A Mutant: Protonation Environment of the Active Site”, Journal of the American Chemical Society, 2015, 137, 5618-5628.

Tatyana Polenova, Rupal Gupta, Amir Goldbourt: “Magic Angle Spinning NMR Spectroscopy: A Versatile Technique for Structural and Dynamic Analysis of Solid-Phase Systems”, Analytical Chemistry, 2015, 87, 5458-5469. (Cover Article)

Rupal Gupta, Jenna Yehl, Mingyue Li, Tatyana Polenova: “51V Magic Angle Spinning NMR Spectroscopy and Quantum Chemical Calculations in Vanadium(V) Bioinorganic Systems: Current Perspective”, Canadian Journal of Chemistry, 2015, 93, 929-937.

Frédérique Pourpoint, Jenna Yehl, Mingyue Li, Rupal Gupta, Julien Trébosc, Olivier Lafon, Jean-Paul Amoureux, Tatyana Polenova: “NMR Crystallography of an Oxovanadium(V) Complex by an Approach Combining Multinuclear Magic Angle Spinning NMR, DFT, and Spin Dynamics Simulations”, ChemPhysChem, 2015, 16, 1619-1626.

2014

Taketo Taguchi, Kari L. Stone, Rupal Gupta, Benedikt Lassalle-Kaiser, Junko Yano, Michael Hendrich, A. S. Borovik: “Preparation and Properties of an MnIV-hydroxide Complex: Proton and electron Transfer at a Mononuclear Manganese Site and its Relationship to the Oxygen Evolving Complex within Photosystem II”, Chemical Science, 2014, 5, 3064-3071.

Evgeny Nimerovsky, Rupal Gupta, Jenna Yehl, Mingyue Li, Tatyana Polenova and Amir Goldbourt: “Phase-Modulated LA-REDOR: A Robust, Accurate and Efficient Solid-State NMR Technique for Distance Measurement Between a Spin-1/2 and a Quadrupole Spin”, Journal of Magnetic Resonance, 2014, 244, 107-113.

Guangjin Hou, Rupal Gupta, Tatyana Polenova, Alexander J. Vega: “A Magic-Angle Spinning NMR Method for the Site-Specific Measurement of Proton Chemical-Shift Anisotropy in Biological and Organic Solids”, Israel Journal of Chemistry, 2014, 54, 171-183.

2013

Rupal Gupta, Taketo Taguchi, A. Borovik, and Michael P. Hendrich: “Characterization of Monomeric MnII/III/IV-Hydroxo Complexes from X- and Q- Band Dual Mode Electron Paramagnetic Resonance (EPR) Spectroscopy”, Inorganic Chemistry, 2013, 52, 12568-12575.

Before 2012

Rupal Gupta, David Lacy, Emile Bominaar, A. S. Borovik, and Michael P. Hendrich: “Electron Paramagnetic Resonance and Mössbauer Spectroscopy and Density Functional Theory Analysis of a High-Spin FeIV-oxo Complex”, Journal of the American Chemical Society, 2012, 134, 9775–9784.

Taketo Taguchi, Rupal Gupta, Benedikt Lassalle-Kaiser, David Boyce, Vittal K. Yachandra, William B. Tolman, Junko Yano, Michael P. Hendrich, and A. S. Borovik: “Preparation and Properties of a Monomeric High-Spin MnV−Oxo Complex”, Journal of the American Chemical Society, 2012, 134, 1996-1999.

Gökçe Su Pulcu, Katherine Frato, Rupal Gupta, Hao-Ru Hsu, George A. Levine, Michael P. Hendrich, and Sean J. Elliott: “The Diheme Cytochrome c Peroxidase from Shewanella oneidensis Requires Reductive Activation”, Biochemistry, 2012, 51, 974-985.

Rong Fu, Rupal Gupta, Jiafeng Geng, Kednerlin Dornevil, Siming Wang, Yong Zhang, Michael Hendrich, and Aimin Liu: “Enzyme Reactivation by Hydrogen Peroxide in Heme-based Tryptophan Dioxygenase”, Journal of Biological Chemistry, 2011, 286, 26541-26554.

David Lacy, Rupal Gupta, Kari L. Stone, John Greaves, Joseph W. Ziller, Michael P. Hendrich, and A. S. Borovik: “Formation, Structure, and EPR Detection of a High Spin FeIV-Oxo Species Derived from Either an FeIII-Oxo or FeIII-OH Complex”, Journal of the American Chemical Society, 2010, 132, 12188–12190.

Rupal Gupta, Rong Fu, Aimin Liu and Michael Hendrich: “EPR and Mössbauer Spectroscopy Show Inequivalent Hemes in Tryptophan Dioxygenase”, Journal of the American Chemical Society, 2010, 132, 1098–1109.

Manzhou Zhu, Christine Aikens, Michael P. Hendrich, Rupal Gupta, Huifeng Qian, George C. Schatz and Rongchao Jin: “Reversible Switching of Magnetism in Thiolate-Protected Au25 Superatoms”, Journal of the American Chemical Society, 2009, 131, 2490–2492.

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