The goal of this study is to provide a benchmark for the use of Monte Carlo simulation when applied to coincidence summing corrections. The examples are based on simple geometries: two types of germanium detectors and four kinds of sources, to mimic eight typical measurement conditions. The coincidence corrective factors are computed for four radionuclides. The exercise input files and calculation results with practical recommendations are made available for new users on a dedicated webpage.
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http://dx.doi.org/10.1016/j.apradiso.2023.111109 | DOI Listing |
Phys Med
December 2024
Instituto de Fisica, Pontificia Universidad Catolica de Chile, Santiago, Chile. Electronic address:
Purpose: It is possible to combine theoretical models with Monte Carlo simulations to investigate the relationship between radiation-induced initial DNA damage and cell survival. Several combinations of models have been proposed in recent years, sparking interest in comparing their predictions in view of future clinical applications.
Methods: Two in silico methods for calculating cell survival fractions were optimized for proton irradiation of the Chinese hamster V79 cell line, for LET values ranging from 3.
Appl Radiat Isot
December 2024
Radiation Physics Division, National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, MD, 20899-8462, USA.
The massic activity of Ac in 0.1 mol/L HCl was measured by multiple primary methods over four consistent measurement campaigns. Results from the triple-to-double coincidence ratio (TDCR) method of liquid scintillation (LS) counting were in accord with other LS-based primary methods.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, USA.
In this study, we introduce two datasets for nanoscale noncovalent binding, featuring complexes at the hundred-atom scale, benchmarked using coupled cluster with single, double, and perturbative triple [CCSD(T)] excitations extrapolated to the complete basis set (CBS) limit. The first dataset, L14, comprises 14 complexes with canonical CCSD(T)/CBS benchmarks, extending the applicability of CCSD(T)/CBS binding benchmarks to systems as large as 113 atoms. The second dataset, vL11, consists of 11 even larger complexes, evaluated using the local CCSD(T)/CBS method with stringent thresholds, covering systems up to 174 atoms.
View Article and Find Full Text PDFChem Sci
November 2024
Leiden Institute of Chemistry, Gorlaeus Laboratories P. O. Box 9502 2300 RA Leiden The Netherlands
The accurate modeling of dissociative chemisorption of molecules on metal surfaces presents an exciting scientific challenge to theorists, and is practically relevant to modeling heterogeneously catalyzed reactive processes in computational catalysis. The first important scientific challenge in the field is that accurate barriers for dissociative chemisorption are not yet available from first principles methods. For systems that are not prone to charge transfer (for which the difference between the work function of the surface and the electron affinity of the molecule is larger than 7 eV) this problem can be circumvented: chemically accurate barrier heights can be extracted with a semi-empirical version of density functional theory (DFT).
View Article and Find Full Text PDFJ Phys Chem B
December 2024
Department of Systems and Computational Biology, Albert Einstein College of Medicine, 1300 Morris Park Avenue, Bronx, New York 10461, United States.
Targeted protein degradation is a promising therapeutic strategy to tackle disease-causing proteins that lack binding pockets for traditional small-molecule inhibitors. Its first step is to trigger the proximity between a ubiquitin ligase complex and a target protein through a heterobifunctional molecule, such as proteolysis targeting chimeras (PROTACs), leading to the formation of a ternary complex. The properties of protein-protein interactions play an important regulatory role during this process, which can be reflected by binding cooperativity.
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