To elucidate microscopic details of proton cancer therapy (PCT), we apply the simplest-level electron nuclear dynamics (SLEND) method to H⁺ + (H₂O)_1-6 at E_Lab = 100 keV. These systems are computationally tractable prototypes to simulate water radiolysis reactions—i.e. the PCT processes that generate the DNA-damaging species against cancerous cells. To capture incipient bulk-water effects, ten (H₂O)_1-6 isomers are considered, ranging from quasi-planar/multiplanar (H₂O)_1-6 to “smallest-drop” prism and cage (H₂O)₆ structures. SLEND is a time-dependent, variational, non-adiabatic and direct method that adopts a nuclear classical-mechanics description and an electronic single-determinantal wavefunction in the Thouless representation. Short-time SLEND/6-31G* (n = 1–6) and /6-31G** (n = 1–5) simulations render cluster-to-projectile 1-electron-transfer (1-ET) total integral cross sections (ICSs) and 1-ET probabilities. In absolute quantitative terms, SLEND/6-31G* 1-ET ICS compares satisfactorily with alternative experimental and theoretical results only available for n = 1 and exhibits almost the same accuracy of the best alternative theoretical result. SLEND/6-31G** overestimates 1-ET ICS for n = 1, but a comparable overestimation is also observed with another theoretical method. An investigation on H⁺ + H indicates that electron direct ionization (DI) becomes significant with the large virtual-space quasi-continuum in large basis sets; thus, SLEND/6-31G** 1-ET ICS is overestimated by DI contributions. The solution to this problem is discussed. In relative quantitative terms, both SLEND/6-31* and /6-31G** 1-ET ICSs precisely fit into physically justified scaling formulae as a function of the cluster size; this indicates SLEND’s suitability for predicting properties of water clusters with varying size. Long-time SLEND/6-31G* (n = 1–4) simulations predict the formation of the DNA-damaging radicals H, OH, O and H₃O. While “smallest-drop” isomers are included, no early manifestations of bulk water PCT properties are observed and simulations with larger water clusters will be needed to capture those effects. This study is the largest SLEND investigation on water radiolysis to date.

Proton cancer therapy (PCT) utilizes high-energy proton projectiles to obliterate cancerous tumors with low damage to healthy tissues and without the side effects of X-ray therapy. The healing action of the protons results from their damage on cancerous cell DNA. Despite established clinical use, the chemical mechanisms of PCT reactions at the molecular level remain elusive. This situation prevents a rational design of PCT that can maximize its therapeutic power and minimize its side effects. The incomplete characterization of PCT reactions is partially due to the health risks associated with experimental/clinical techniques applied to human subjects. To overcome this situation, we are conducting time-dependent and non-adiabatic computer simulations of PCT reactions with the electron nuclear dynamics (END) method. Herein, we present a review of our previous and new END research on three fundamental types of PCT reactions: water radiolysis reactions, proton-induced DNA damage and electron-induced DNA damage. These studies are performed on the computational prototypes: proton + H₂O clusters, proton + DNA/RNA bases and + cytosine nucleotide, and electron + cytosine nucleotide + H₂O. These simulations provide chemical mechanisms and dynamical properties of the selected PCT reactions in comparison with available experimental and alternative computational results.

Due to the large variety of Internet of Things (IoT) platforms, selecting the right one to implement an IoT solution is a tough task. To mitigate right selection by the developer, this paper presents a Systematic Multivocal Mapping Study on IoT platforms and its main software elements, to define their anatomy considering how they were studied by the market analysts and academia. By using a precise protocol defined on this work, it was possible to select 50 academic articles and industry reports that perform IoT platform descriptions, evaluations and comparisons. As results, this paper identified the most important IoT platforms are AWS IoT, Azure IoT, Watson IoT, PTC ThingWorx and Google IoT. Its main capabilities are Interoperability, Security & Privacy, Developer Support, Data Management, Device Management and Services Management. It was also defined an architectural model with the main platform components highlighted according to their relevance, the main communication models (Publish/Subscribe and REST APIs) and the common API that should be implemented by the IoT platforms.

The prediction of the free energy (ΔG) of binding for protein–protein complexes is of general scientific interest as it has a variety of applications in the fields of molecular and chemical biology, materials science, and biotechnology. Despite its centrality in understanding protein association phenomena and protein engineering, the ΔG of binding is a daunting quantity to obtain theoretically. In this work, we devise a novel Artificial Neural Network (ANN) model to predict the ΔG of binding for a given three-dimensional structure of a protein–protein complex with Rosetta-calculated properties. Our model was tested using two data sets, and it presented a root-mean-square error ranging from 1.67 kcal mol⁻¹ to 2.45 kcal mol⁻¹, showing a better performance compared to the available state-of-the-art tools. Validation of the model for a variety of protein–protein complexes is showcased.

In a recent paper [ Phys. Rev. A 77, 064702 (2008)], Bruhns et al. reported on an experimental investigation of charge transfer in collisions of ${\text{Si}}^{3+}$ ions with atomic hydrogen and compared the energy dependence of the transfer cross sections with published theoretical results and with earlier experimental results for other effectively-one-electron isocharged ions, including ${\text{C}}^{3+}$ and ${\text{O}}^{3+}$. These authors observe that these three ions all have the structure of a single electron outside a closed subshell and thus might be expected to behave similarly. However, their results show quite different behavior, and they conclude that the influence of quantum-mechanical effects from the ionic core is clearly seen. We have investigated theoretically three collision systems, ${\text{Si}}^{3+}$, ${\text{C}}^{3+}$, and ${\text{O}}^{3+}$ with atomic hydrogen, at projectile energies up to 10 keV/amu using the method of electron nuclear dynamics (END). In this paper we want to clarify and describe in some detail these quantum-mechanical effects by showing the time-dependent dynamics of the electrons during the collision of these three ions with atomic hydrogen. Total charge transfer cross sections were calculated for all three ions and compared with other theoretical and experimental results, showing good overall agreement. With this validation of the END description of the processes, we analyze the details of the computed dynamics of the electrons in each of the processes and illustrate the different mechanisms underlying observed differences in reaction outcomes.