Search Results - "SEVILLA, Michael"

SOMO–HOMO Level Inversion in Biologically Important Radicals by Kumar, Anil, Sevilla, Michael D

“…Conventionally, the singly occupied molecular orbital (SOMO) of a radical species is considered to be the highest occupied molecular orbital (HOMO), but this…”
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How a Single 5 eV Electron Can Induce Double-Strand Breaks in DNA: A Time-Dependent Density Functional Theory Study by Kumar, Anil, Sevilla, Michael D., Sanche, Leon

“…Low-energy (<20 eV) electrons (LEEs) can resonantly interact with DNA to form transient anions (TAs) of fundamental units, inducing single-strand breaks…”
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Proton-Coupled Electron Transfer in DNA on Formation of Radiation-Produced Ion Radicals by Kumar, Anil, Sevilla, Michael D

“…Kumar and Sevilla provide a background on charge transfer in DNA and a conceptual backround on proton-coupled electron transfer (PCET), then address PCET in…”
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Proton-Transfer Reactions in One-Electron-Oxidized G‑Quadruplexes: A Density Functional Theory Study by Kumar, Anil, Sevilla, Michael D

“…Recently, G-quadruplexes (Gq) formed in B-DNA as secondary structures are found to be important therapeutic targets and material for developing nanodevices. Gq…”
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Reaction of Electrons with DNA: Radiation Damage to Radiosensitization by Kumar, Anil, Becker, David, Adhikary, Amitava, Sevilla, Michael D

“…This review article provides a concise overview of electron involvement in DNA radiation damage. The review begins with the various states of…”
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Observation of dissociative quasi-free electron attachment to nucleoside via excited anion radical in solution by Ma, Jun, Kumar, Anil, Muroya, Yusa, Yamashita, Shinichi, Sakurai, Tsuneaki, Denisov, Sergey A., Sevilla, Michael D., Adhikary, Amitava, Seki, Shu, Mostafavi, Mehran

“…Damage to DNA via dissociative electron attachment has been well-studied in both the gas and condensed phases; however, understanding this process in bulk…”
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Excited States of One-Electron Oxidized Guanine-Cytosine Base Pair Radicals: A Time Dependent Density Functional Theory Study by Kumar, Anil, Sevilla, Michael D

“…One-electron oxidized guanine (G•+) in DNA generates several short-lived intermediate radicals via proton transfer reactions resulting in the formation of…”
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Hydroxyl Radical (OH•) Reaction with Guanine in an Aqueous Environment: A DFT Study by Kumar, Anil, Pottiboyina, Venkata, Sevilla, Michael D

“…The reaction of hydroxyl radical (OH•) with DNA accounts for about half of radiation-induced DNA damage in living systems. Previous literature reports point…”
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Proton Transfer Induced SOMO-to-HOMO Level Switching in One-Electron Oxidized A‑T and G‑C Base Pairs: A Density Functional Theory Study by Kumar, Anil, Sevilla, Michael D.

“…In the present study, we show that for one-electron oxidized A-T or G-C base pairs the singly occupied molecular orbital (SOMO) is located on A or G and is…”
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A Simple ab Initio Model for the Hydrated Electron That Matches Experiment by Kumar, Anil, Walker, Jonathan A, Bartels, David M, Sevilla, Michael D

“…Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In…”
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Pathways of the Dissociative Electron Attachment Observed in 5- and 6‑Azidomethyluracil Nucleosides: Nitrogen (N2) Elimination vs Azide Anion (N3 –) Elimination by Adjei, Daniel, Reyes, Yahaira, Kumar, Anil, Ward, Samuel, Denisov, Sergey A., Alahmadi, Moaadh, Sevilla, Michael D., Wnuk, Stanislaw F., Mostafavi, Mehran, Adhikary, Amitava

“…5-Azidomethyl-2′-deoxyuridine (5-AmdU, 1) has been successfully employed for the metabolic labeling of DNA and fluorescent imaging of live cells. 5-AmdU also…”
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Do Solvated Electrons (eaq –) Reduce DNA Bases? A Gaussian 4 and Density Functional Theory-Molecular Dynamics Study by Kumar, Anil, Adhikary, Amitava, Shamoun, Lance, Sevilla, Michael D

“…The solvated electron (eaq –) is a primary intermediate after an ionization event that produces reductive DNA damage. Accurate standard redox potentials (Eo)…”
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Influence of Hydration on Proton Transfer in the Guanine−Cytosine Radical Cation (G•+−C) Base Pair: A Density Functional Theory Study by Kumar, Anil, Sevilla, Michael D

“…Upon one-electron oxidation, all molecules including DNA bases become more acidic in nature. For the GC base pair, experiments suggest that a facile proton…”
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Temperature Effects on CO2 Electroreduction Pathways in an Imidazolium-Based Ionic Liquid on Pt Electrode by Zhan, Tianrong, Kumar, Anil, Sevilla, Michael, Sridhar, Arun, Zeng, Xiangqun

“…Ionic liquids (ILs) are thermally stable at both high and low temperatures, making them excellent solvents and electrolytes in extreme ambient conditions. In…”
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Comment on “Proton Transfer of Guanine Radical Cations Studied by Time-Resolved Resonance Raman Spectroscopy Combined with Pulse Radiolysis” by Sevilla, Michael D, Kumar, Anil, Adhikary, Amitava

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Electron-Induced Repair of 2'-Deoxyribose Sugar Radicals in DNA: A Density Functional Theory (DFT) Study by Bell, Michael, Kumar, Anil, Sevilla, Michael D

“…In this work, we used ωB97XD density functional and 6-31++G** basis set to study the structure, electron affinity, populations via Boltzmann distribution, and…”
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Gamma and ion-beam irradiation of DNA: Free radical mechanisms, electron effects, and radiation chemical track structure by Sevilla, Michael D., Becker, David, Kumar, Anil, Adhikary, Amitava

“…The focus of our laboratory's investigation is to study the direct-type DNA damage mechanisms resulting from γ-ray and ion-beam radiation-induced free radical…”
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Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks by Kumar, Anil, Sevilla, Michael D

“…This study investigates the extent of hole delocalization in one-electron oxidized adenine (A) and guanine (G) stacks and shows that new IR vibrational bands…”
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Photochemical and Single Electron Transfer Generation of 2′-Deoxycytidin‑N4‑yl Radical from Oxime Esters by Peng, Haihui, Vu, Son, Retes, Parker, Ward, Samuel, Kumar, Anil, Sevilla, Michael D., Adhikary, Amitava, Greenberg, Marc M.

“…A 2′-deoxycytidin-N4-yl radical (dC·), a strong oxidant that also abstracts hydrogen atoms from carbon–hydrogen bonds, is produced in a variety of DNA damaging…”
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Direct Observation of the Hole Protonation State and Hole Localization Site in DNA-Oligomers by Adhikary, Amitava, Khanduri, Deepti, Sevilla, Michael D

“…In this work, it is shown that the incorporation of an 8-deuteroguanine (G*) moiety in DNA-oligomers allows for direct determination at 77 K of (i) the…”
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