Review
Chemistry, Multidisciplinary
Abderrahmane Semmeq, Michael Badawi, Marie-Antoinette Dziurla, Said Ouaskit, Antonio Monari
Summary: This review summarizes recent theoretical advancements in predicting and interpreting the reactivity of nucleic acid bases, focusing on understanding the inherent fragmentation pathways of isolated nucleobases and modeling realistic nano-environments. It highlights the importance of molecular dynamics simulations and the non-innocent role of the environment in potentially opening novel fragmentation pathways.
Article
Multidisciplinary Sciences
Toshiaki Nakano, Ken Akamatsu, Masataka Tsuda, Ayane Tujimoto, Ryoichi Hirayama, Takeshi Hiromoto, Taro Tamada, Hiroshi Ide, Naoya Shikazono
Summary: This study established a method to evaluate the yield and complexity of clustered DNA damage in irradiated cells using atomic force microscopy. It was found that clustered DNA damage is a signature of ionizing radiation, and Fe ion beams produce clustered DNA damage with high complexity.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Review
Cell Biology
Ying Jie Zhou, Yun Tang, Si Jian Liu, Peng Hui Zeng, Li Qu, Qian Cheng Jing, Wen Jun Yin
Summary: The article summarizes the mechanisms and potential treatments of radiation-induced liver disease, highlighting the importance of further research on this disease.
Review
Biochemistry & Molecular Biology
Pavol Kosik, Milan Skorvaga, Igor Belyaev
Summary: Although the causes for the increasing prevalence of leukemia are uncertain, ionizing radiation (IR) has been associated with the development of leukemia through epidemiological studies. IR is known to induce chromosomal translocations, including preleukemic fusion genes (PFGs), which are considered the first step in the development of leukemia. However, it is suggested that secondary mutations and specific cell populations of hematopoetic stem cells with higher leukemogenic potential are also necessary for leukemia to occur. This review focuses on the connection between IR, PFGs, and cancer.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemical Research Methods
Ken Akamatsu, Naoya Shikazono, Takeshi Saito
Summary: This study characterized clustered DNA damage sites through fluorescence anisotropy measurements, revealing an increase in the apparent base separation values between lesions in a cluster with higher linear energy transfer of radiation. This method has the potential to discover qualitative and quantitative differences in clustered DNA damage produced by various ionizing radiation and other damaging agents.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Review
Genetics & Heredity
Elena Di Nisio, Giuseppe Lupo, Valerio Licursi, Rodolfo Negri
Summary: This review article explores the role of histone lysine methylation changes in regulating the response to radiation-induced genotoxic damage in mammalian cells. It also discusses the effects of histone methyltransferases (HMTs) and histone demethylases (HDMs) on radio-sensitivity of different cell lines, and provides a bioinformatic analysis of mRNA levels of known HMTs and HDMs under different irradiation conditions.
FRONTIERS IN GENETICS
(2021)
Article
Multidisciplinary Sciences
Hanano Yamada, Vanessa S. Dias, Andrew G. Parker, Hamidou Maiga, Carina Kraupa, Marc J. B. Vreysen, Wadaka Mamai, Marc F. Schetelig, Nanwintoum S. Bimbile Somda, Jeremy Bouyer
Summary: Reproductive sterility is crucial for the success of the sterile insect technique, and the interaction between dose and dose rate has significant effects on irradiated mosquitoes. The study found that dose rate not only alters the radiation-induced effects, but also that the interaction is non-linear and may vary with dose.
SCIENTIFIC REPORTS
(2022)
Article
Oncology
Catherine M. Nickson, Maria Rita Fabbrizi, Rachel J. Carter, Jonathan R. Hughes, Andrzej Kacperek, Mark A. Hill, Jason L. Parsons
Summary: Ionizing radiation induces DNA damage leading to cell death. The biological effects of high-LET IR are not well understood, but USP9X plays a crucial role in cell survival post high-LET radiation by stabilizing proteins involved in centrosome formation.
FRONTIERS IN ONCOLOGY
(2021)
Article
Biology
David Murray, Razmik Mirzayans
Summary: The cellular response to genotoxic and/or oxidative stress caused by agents such as ionizing radiation exhibits a nonlinear relationship, with p53 playing a key role in coordinating these responses. In solid tumor-derived cell lines, moderate doses of radiation primarily invoke a dose-dependent cytostatic response.
INTERNATIONAL JOURNAL OF RADIATION BIOLOGY
(2021)
Article
Multidisciplinary Sciences
Richard Barker, Sylvain V. Costes, Jack Miller, Samrawit G. Gebre, Jonathan Lombardino, Simon Gilroy
Summary: Spaceflight exposes biology to unique radiation environments, and the Rad-Bio-App database helps users explore the impact of ionizing radiation on different biological systems in space experiments.
Article
Cell Biology
You Na Seo, Ji Sue Baik, Song Mi Lee, Ji Eun Lee, Hye Rim Ahn, Min Seo Lim, Moon-Taek Park, Sung Dae Kim
Summary: Ionizing radiation is an important method for tumor treatment. In this study, it was found that radiation selectively increased the production of CXCL10 in macrophages and activated the p38 MAPK and STAT1 pathways.
Article
Instruments & Instrumentation
Junliang Chen, Sujun Yun, Tiekuang Dong, Zhongzhou Ren, Xiaoping Zhang
Summary: The study focuses on the biological effects of ionizing radiation, using a DNA model created at the atomic level to investigate DNA damage caused by different particles. Direct strand break yields are found to be largely unaffected by projectile features, while indirect strand break yields decrease as linear energy transfer (LET) decreases. Simple damage yields decrease with LET, but total yields of complex damage increase due to clustering effects of energy deposition events and radical productions. Comparisons with experimental data show good agreement for double strand break yields of protons.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
(2021)
Review
Chemistry, Multidisciplinary
Laura Leay, Aliaksandr Baidak, Christopher Anderson, Choen May Chan, Aaron Daubney, Thomas Donoclift, Gemma Draper, Ruth Edge, Jeff Hobbs, Luke Jones, Nicholas J. S. Mason, Darryl Messer, Mel O'Leary, Robin Orr, Simon M. Pimblott, Samir de Moraes Shubeita, Andrew D. Smith, Helen Steele, Paul Wady, Frederick Currell
Summary: This article introduces the radiation facilities and equipment at the Dalton Cumbrian Facility, as well as research conducted in areas such as radiation damage to polymeric materials, radiolytic yield of gaseous products, material chemistry for nuclear waste immobilization, and radiation-induced corrosion. The article also mentions the application of radiation chemistry in health care and research on radioprotection mechanisms by dietary carotenoids. Ongoing projects to develop modular sample handling components for radiation research and a new neutron source providing directional neutron beams are also described.
APPLIED SCIENCES-BASEL
(2021)
Article
Biochemistry & Molecular Biology
Yan Zhang, Qibin Fu, Tuchen Huang, Yang Liu, Gengming Chen, Shaopeng Lin
Summary: Radiotherapy is a crucial treatment for cancer patients, but its effects on cellular mechanics and DNA damage are still not well understood. In this study, the researchers investigated the impact of ionizing radiation on cell mechanics by measuring the compressibility of suspended cells using a microfluidic device. It was found that cell compressibility significantly increased after irradiation, and this was dependent on cell type and radiation dose. The study also revealed that the DNA damage response induced by radiation altered cell mechanics, and the primary cause of changes in cell compressibility was chromatin decondensation caused by radiation-induced DNA damage response.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
(2022)
Article
Oncology
Jae Hee Lee, Byeongwook Jeon, Mijeong Park, Jimin Ha, Soo Jung Kim, Mi Kwon Son, Seungho Wang, Joo Han Lee, Youn Kyoung Jeong
Summary: The study showed that BR101801, a DNA-PK inhibitor, can effectively enhance genomic instability induced by ionizing radiation and increase sensitivity in human solid cancer cells through multiple pathways. It affects factors in both the non-homologous end-joining repair pathway and homologous recombination.
AMERICAN JOURNAL OF CANCER RESEARCH
(2021)
Article
Chemistry, Physical
Nestor F. Aguirre, Sergio Diaz-Tendero, Paul-Antoine Hervieux, Manuel Alcami, Marin Chabot, Karine Beroff, Fernando Martin
Summary: By maximizing the entropy of the system under conservation laws, the fragmentation yields from collision experiments can be reproduced. Investigating the fragmentation of excited carbon clusters and mono-hydrogenated carbon clusters can provide insight into the evolution of carbonaceous species in the universe.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Review
Optics
Henning Zettergren, Alicja Domaracka, Thomas Schlathoelter, Paola Bolognesi, Sergio Diaz-Tendero, Marta Labuda, Sanja Tosic, Sylvain Maclot, Per Johnsson, Amanda Steber, Denis Tikhonov, Mattea Carmen Castrovilli, Lorenzo Avaldi, Sadia Bari, Aleksandar R. Milosavljevic, Alicia Palacios, Shirin Faraji, Dariusz G. Piekarski, Patrick Rousseau, Daniela Ascenzi, Claire Romanzin, Ewa Erdmann, Manuel Alcami, Janina Kopyra, Paulo Limao-Vieira, Jaroslav Kocisek, Juraj Fedor, Simon Albertini, Michael Gatchell, Henrik Cederquist, Henning T. Schmidt, Elisabeth Gruber, Lars H. Andersen, Oded Heber, Yoni Toker, Klavs Hansen, Jennifer A. Noble, Christophe Jouvet, Christina Kjaer, Steen Brondsted Nielsen, Eduardo Carrascosa, James Bull, Alessandra Candian, Annemieke Petrignani
Summary: This article reviews recent advances, challenges, and future prospects in the study of dynamics of molecules and clusters in the gas phase, highlighting the use of experimental and theoretical techniques on various timescales and system complexities. Combining these techniques can lead to new insights into unexplored reaction pathways and mechanisms, with implications in radiotherapy, nanoscale radiation damage, astrophysics, astrochemistry, and atmospheric science.
EUROPEAN PHYSICAL JOURNAL D
(2021)
Article
Chemistry, Physical
Antoine Carof, Francois-Xavier Coudert, Dario Corradini, Dominika Lesnicki, Elsa Desmaele, Rodolphe Vuilleumier
Summary: First-principles simulations were used to study the solvation of molecules and ions in molten carbonate electrolysis cells, focusing on CO2 and CO reactions. CO2 was found to form a pyrocarbonate species, while CO could form a stable oxalate species with CO23. O2- was observed to preferentially form a complex with four lithium cations, and CO showed the fastest diffusion among the studied species.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Dario Barreiro-Lage, Chiara Nicolafrancesco, Jaroslav Kocisek, Alberto Luna, Janina Kopyra, Manuel Alcami, Bernd A. Huber, Fernando Martin, Alicja Domaracka, Patrick Rousseau, Sergio Diaz-Tendero
Summary: This study focuses on the fragmentation of singly and doubly N-methylated glycine induced by low-energy O6+ ions. Coincidence measurements provide clear information on the origin of charged fragments, and the results show that single N-methylation leads to more fragmentation channels compared to no methylation, while double N-methylation effectively closes many of these channels. This closure of fragmentation channels does not imply a protective effect by the methyl group.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier
Summary: This study focuses on the application of machine learning in predicting synthetic yields and builds a dataset based on organic reaction publications. The study finds that including optimization data improves prediction accuracy and emphasizes the impact of publication constraints on the exploration of chemical space by the synthetic community.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Sascha Jahnigen, Katia Le Barbu-Debus, Regis Guillot, Rodolphe Vuilleumier, Anne Zehnacker
Summary: In this study, the effect of a twofold screw axis on the solid-state VCD spectrum was investigated using both experimental and theoretical analysis. It was found that the VCD spectrum can reflect the supramolecular chirality of the crystal.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Astronomy & Astrophysics
R. Barzaga, D. A. Garcia-Hernandez, S. Diaz-Tendero, SeyedAbdolreza Sadjadi, A. Manchado, M. Alcami
Summary: The presence of neutral C-60 fullerenes in circumstellar environments has been confirmed, but the large variations in band ratios suggest the existence of additional emitters or unknown physical processes. Our model and simulations demonstrate that metallofullerenes have a significant contribution to the observed infrared spectra commonly attributed to neutral C-60. These findings explain the diverse band ratios observed in different fullerene-rich circumstellar environments and suggest that metallofullerenes are potential emitters in these environments.
ASTROPHYSICAL JOURNAL
(2023)
Article
Chemistry, Physical
A. Coretti, T. Baird, R. Vuilleumier, S. Bonella
Summary: A new algorithm for efficient and fully time-reversible integration of orbital-free density functional theory (OFDFT) based molecular dynamics is presented. The algorithm adapts to the recently introduced Mass-Zero (MaZe) constrained dynamics and ensures adiabatic separation between nuclear and electronic degrees of freedom. The efficiency and accuracy of the algorithm are demonstrated through calculations of liquid sodium's static and dynamic properties.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jessica Bowles, Sascha Jahnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguera, Federica Agostini
Summary: The vibrational spectrum of alanine amino acid was computationally determined in different environments and phases using molecular dynamics trajectories and an optimized polarizable force field. The analysis revealed significant differences between the spectra of neutral and zwitterionic forms of alanine in the gas phase, and provided insights into the molecular origins of vibrational bands in condensed phases.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Antonii Zhadan, Antoine Carof, Vincent Sarou-Kanian, Leire del Campo, Lionel Cosson, Rodolphe Vuilleumier, Mohammed Malki, Catherine Bessada
Summary: Molten alkali carbonates, including Li2CO3-Na2CO3 and Li2CO3-K2CO3 binary systems, were studied using various techniques such as NMR, PFG NMR, electrical impedancemetry, and molecular dynamics simulation. The presence of CO23 - anionic species was confirmed by NMR measurements regardless of the composition. Structural changes of K+ and Li+ cations around the oxygen were observed in Li2CO3-K2CO3 composition. The addition of K2CO3 in the carbonate mixture increased the interaction between charge carriers and decreased electrical conductivity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Hugo Bessone, Rodolphe Vuilleumier, Riccardo Spezia
Summary: Based on a linearization approximation and path integral formalism, this study proposes a method to simulate resonance Raman spectra by propagating quasi-classical trajectories. The method involves sampling the ground state and ensemble of trajectories on the mean surface between the ground and excited states. The method was tested on various models and compared to quantum mechanics solution, demonstrating its ability to accurately characterize resonance Raman scattering and enhancement.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Juan J. Villaverde, Pilar Sandin-Espana, Jose L. Alonso-Prados, Manuel Alcami, Al Mokhtar Lamsabhi
Summary: This study investigates the impact of rotating the most reactive oxime bond on the properties of the molecule and the induction of electronic reorganization. Results reveal that the rotation of this bond triggers three transition states for alloxydim, with the first step characterized by hydrogen bond rupture and structural reorganization, and the final step involving significant electronic reorganization.
THEORETICAL CHEMISTRY ACCOUNTS
(2023)
Article
Materials Science, Multidisciplinary
Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula
Summary: A new method for computing phonons in molecular crystals under strong quantum anharmonicity is proposed and successfully applied to solid hydrogen at high pressure. The method, based on path integral molecular dynamics simulations, shows remarkably low variance and accuracy in predicting phonon frequencies. Experimental validation of the results for different phases is also provided.
Article
Physics, Multidisciplinary
Miha Srdinsek, Michele Casula, Rodolphe Vuilleumier
Summary: In this paper, a theoretical framework based on an optimal thermodynamic integration scheme is introduced for efficiently calculating Renyi entropy. This approach avoids the computational complexity and slow convergence issues and provides low-variance estimates. The method is demonstrated in the one-dimensional quantum Ising model and applied to evaluate entanglement entropy in the formic acid dimer.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Chemistry, Physical
Yann Foucaud, Jean-Francois Dufreche, Bertrand Siboulet, Magali Duvail, Alban Jonchere, Olivier Diat, Rodolphe Vuilleumier
Summary: The study proposes a method to simulate the SHG signal of a model water/air interface by considering both local and non-local contributions. The results demonstrate the importance of including the bulk quadrupole contribution in predicting the SHG response.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
