Singlet Oxygen Oxidation of the Radical Cations of 8‐Oxo‐2′‐deoxyguanosine and Its 9‐Methyl Analogue: Dynamics, Potential Energy Surface, and Products Mediated by C5‐O 2 ‐Addition

Dynamics and Multiconfiguration Potential Energy Surface for the Singlet O2 Reactions with Radical Cations of Guanine, 9-Methylguanine, 2′-Deoxyguanosine, and Guanosine

(2021) Yan Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ground and Excited States of Gas-Phase DNA Nucleobase Cation-Radicals. A UV–vis Photodisociation Action Spectroscopy and Computational Study of Adenine and 9-Methyladenine

(2020) Shu R. Huang et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Cation Radicals of Hachimoji Nucleobases. Canonical Purine and Non-Canonical Pyrimidine Forms Generated in the Gas Phase and Characterized by UV-Vis Photodissociation Action Spectroscopy

(2020) Shu R Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

(2020) Polydefkis Diamantis et al.   Journal of Chemical Theory and Computation

Cation Radicals of Hachimoji Nucleobases P and Z: Generation in the Gas Phase and Characterization by UV–Vis Photodissociation Action Spectroscopy and Theory

(2020) Shu R. Huang et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Singlet Molecular Oxygen Reactions with Nucleic Acids, Lipids, and Proteins

(2019) Paolo Di Mascio et al.   CHEMICAL REVIEWS

Formation and processing of DNA damage substrates for the hNEIL enzymes

(2017) Aaron M. Fleming et al.   FREE RADICAL BIOLOGY AND MEDICINE

pH-Dependent Singlet O2 Oxidation Kinetics of Guanine and 9-Methylguanine: An Online Mass Spectrometry and Spectroscopy Study Combined with Theoretical Exploration

(2017) Wenchao Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploration of the Singlet O2 Oxidation of 8-Oxoguanine by Guided-Ion Beam Scattering and Density Functional Theory: Changes of Reaction Intermediates, Energetics, and Kinetics upon Protonation/Deprotonation and Hydration

(2017) Yan Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct Chemical Dynamics Simulations

(2017) Subha Pratihar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

8-Oxo-7,8-dihydro-2′-deoxyguanosine and abasic site tandem lesions are oxidation prone yielding hydantoin products that strongly destabilize duplex DNA

(2017) Aaron M. Fleming et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

(2017) Xinyou Ma et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

An exploration of the reactivity of singlet oxygen with biomolecular constituents

(2016) Barbara Marchetti et al.   CHEMICAL COMMUNICATIONS

Capturing Transient Endoperoxide in the Singlet Oxygen Oxidation of Guanine

(2016) Wenchao Lu et al.   CHEMISTRY-A EUROPEAN JOURNAL

How protonation and deprotonation of 9-methylguanine alter its singlet O2 addition path: about the initial stage of guanine nucleoside oxidation

(2016) Wenchao Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

(2015) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

(2015) Malte Döntgen et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excited State Relaxation of Neutral and Basic 8-Oxoguanine

(2015) Zhen Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An automated transition state search using classical trajectories initialized at multiple minima

(2015) Emilio Martínez-Núñez   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton Transfer Induced SOMO-to-HOMO Level Switching in One-Electron Oxidized A-T and G-C Base Pairs: A Density Functional Theory Study

(2014) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine

(2013) Linda Feketeová et al.   CHEMICAL COMMUNICATIONS

Beyond radiation therapy: photodynamic therapy maintains structural integrity of irradiated healthy and metastatically involved vertebrae in a pre-clinical in vivo model

(2012) Victor C. K. Lo et al.   BREAST CANCER RESEARCH AND TREATMENT

Reactions of Deprotonated Tyrosine and Tryptophan with Electronically Excited Singlet Molecular Oxygen (a1Δg): A Guided-Ion-Beam Scattering, Statistical Modeling, and Trajectory Study

(2012) Fangwei Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Experimental and Trajectory Study on the Reaction of Protonated Methionine with Electronically Excited Singlet Molecular Oxygen (a1Δg): Reaction Dynamics and Collision Energy Effects

(2011) Yigang Fang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of the Deamination of 8-Oxoguanine

(2011) Kabir M. Uddin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enhancing Photodynamyc Therapy Efficacy by Combination Therapy: Dated, Current and Oncoming Strategies

(2011) Ilaria Postiglione et al.   Cancers

Oxidation of 8-Oxo-7,8-dihydro-2′-deoxyguanosine by Oxyl Radicals Produced by Photolysis of Azo Compounds

(2010) Jie Shao et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Singlet oxygen: there is indeed something new under the sun

(2010) Peter R. Ogilby   CHEMICAL SOCIETY REVIEWS

Gas-phase formation and reactions of radical cations of guanosine, deoxyguanosine and their homodimers and heterodimers

(2010) Linda Feketeová et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

DNA polymerase structure-based insight on the mutagenic properties of 8-oxoguanine

(2010) William A. Beard et al.   MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS

Experimental Observation of Guanine Tautomers with VUV Photoionization

(2009) Jia Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction of Protonated Tyrosine with Electronically Excited Singlet Molecular Oxygen (a1Δg): An Experimental and Trajectory Study

(2009) Yigang Fang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oxidatively Generated Damage to the Guanine Moiety of DNA: Mechanistic Aspects and Formation in Cells

(2008) Jean Cadet et al.   ACCOUNTS OF CHEMICAL RESEARCH

Temperature Dependences for the Reactions of O-and O2-with O2(a1Δg) from 200 to 700 K

(2008) Anthony Midey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of pKaValues of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin using Density Functional Theory and a Polarizable Continuum Model

(2008) Vincenzo Verdolino et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Exploration of Mechanisms for the Transformation of 8-Oxoguanine to Guanidinohydantoin and Spiroiminodihydantoin by Density Functional Theory

(2008) Barbara H. Munk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DNA−Protein Cross-links between Guanine and Lysine Depend on the Mechanism of Oxidation for Formation of C5 Vs C8 Guanosine Adducts

(2007) Xiaoyun Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY