We report on a theoretical study of point mutations effects on charge transfer properties in the DNA sequence of the tumor-suppressor p53 gene. On the basis of effective tight-binding models which simulate hole propagation along the DNA, a statistical analysis of mutation-induced charge transfer modifications is performed. In contrast to noncancerous mutations, mutation hot spots tend to result in significantly weaker changes of transmission properties. This suggests that charge transport could play a significant role for DNA-repairing deficiency yielding carcinogenesis.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.100.018105 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Optical Properties of Phenylthiolate-Capped CdS Nanoparticles.
J Phys Chem C Nanomater Interfaces
January 2025
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
Using many-body perturbation theory, we study the optical properties of phenylthiolate-capped cadmium sulfide nanoparticles to understand the origin of the experimentally observed blue shift in those properties with decreasing particle size. We show that the absorption spectra predicted by many-body perturbation theory agree well with the experimentally measured spectra. The results of our calculations demonstrate that all low-energy excited states correspond to a mixture of two fundamental types of excitations: intraligand and ligand-to-metal charge-transfer excitations.
View Article and Find Full Text PDFSN2-Reaction-Driven Bonding-Heterointerface Strengthens Buried Adhesion and Orientation for Advanced Perovskite Solar Cells.
Angew Chem Int Ed Engl
January 2025
Shandong University of Science and Technology, Institute of Carbon Neutrality, College of Chemical and Biological Engineering, No 579 Qianwangang Road, Huangdao District, 266590, Qingdao, CHINA.
Traditionally weak buried interaction without customized chemical bonding always goes against the formation of high-quality perovskite film that highly determines the efficiency and stability of perovskite solar cells. To address this issue, herein, we propose a bimolecular nucleophilic substitution reaction (SN2) driving strategy to idealize the robust buried interface by simultaneously decorating underlying substrate and functionalizing [PbX6]4- octahedral framework with iodoacetamide and thiol molecules, respectively. Theoretical and experimental results demonstrate that a strong SN2 reaction between exposed halogen and thiol group in two molecules occurs, which not only benefits the reinforcement of buried adhesion, but also triggers target-point-oriented crystallization, synergistically upgrading the upper perovskite film quality and accelerating interfacial charge extraction-transfer behavior.
View Article and Find Full Text PDFDynamic regulation of ferroelectric polarization using external stimuli for efficient water splitting and beyond.
Chem Soc Rev
January 2025
Department of Applied Physics, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, P. R. China.
Establishing and regulating the ferroelectric polarization in ferroelectric nano-scale catalysts has been recognized as an emerging strategy to advance water splitting reactions, with the merits of improved surface charge density, high charge transfer rate, increased electronic conductivity, the creation of real active sites, and optimizing the chemisorption energy. As a result, engineering and tailoring the ferroelectric polarization induced internal electric field provides significant opportunities to improve the surface and electronic characteristics of catalysts, thereby enhancing the water splitting reaction kinetics. In this review, an interdisciplinary and comprehensive summary of recent advancements in the construction, characterization, engineering and regulation of the polarization in ferroelectric-based catalysts for water splitting is provided, by exploiting a variety of external stimuli.
View Article and Find Full Text PDFMLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections.
J Chem Theory Comput
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
We present a hybrid semiempirical density functional tight-binding (DFTB) model with a machine learning neural network potential as a correction to the repulsive term. This hybrid model, termed machine learning tight-binding (MLTB), employs the standard self-consistent charge (SCC) DFTB formalism as a baseline, enhanced by the HIP-NN potential as an effective many-body correction for short-range pairwise repulsive interactions. The MLTB model demonstrates significantly improved transferability and extensibility compared to the SCC-DFTB and HIP-NN models.
View Article and Find Full Text PDFGlycerol Adsorption on TiO Surfaces: A Systematic Periodic DFT Study.
ChemistryOpen
January 2025
Facultad de Ciencias Básicas, Universidad de Medellín, 050026, Medellín, Colombia.
Conversion of glycerol to added-value products is desirable due to its surplus during biodiesel synthesis. TiO has been the most explored catalyst. We performed a systematic study of glycerol adsorption on anatase (101), anatase (001), and rutile (110) TiO at the Density Functional Theory level.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!