Search Results (33)

Background/Objectives: The current need for new antibacterial compounds that target non-classical pathways is highlighted by the emergence of multidrug-resistant Klebsiella pneumoniae. In the development of antibiotics, DNA adenine methyltransferase (Dam), a key regulator of bacterial gene expression and pathogenicity, is still underutilized. Epoxy-functionalized analogues of isatin derivatives have not been adequately investigated for their antibacterial activity, particularly as Dam inhibitors. In the pursuit of antimicrobial agents, this study synthesized an epoxy-functionalized isatin derivative (L3) using a one-pot reaction. The compound was characterized using FT-IR, ¹H-NMR, ¹³C-NMR, HR-MS, and UV–Vis spectroscopy. Methods: In silico evaluation performed by using ADMETlab3 and SwissADME. While molecular docking studies were achieved by AutoDock and Vina to find L3’s interaction with potential antibacterial target (Dam protein in K. pneumoniae). In addition, the antibacterial potential of L3 was evaluated using minimum inhibitory concentration (MIC) assays against Bacillus cereus, Bacillus pumilus, Escherichia coli, and K. pneumoniae. Results: Among these, L3 exhibited potential inhibitory activity against K. pneumoniae, with a MIC value of 93.75 μg/mL. In silico evaluations confirmed L3’s favorable drug-like properties, including potential oral bioavailability, blood–brain barrier (BBB) permeability, and low plasma protein binding (PPB). The compound satisfied Lipinski’s and other drug-likeness rules as well as getting a quantitative estimate of drug-likeness (QED) score of 0.52. Here, a homology model of Dam protein in K. pneumoniae was generated using the SWISS-MODEL server and validated using computational tools. Targeted docking analysis revealed that L3 exhibited significant potential binding affinity against Dam protein, with binding energies of −6.4 kcal/mol and −4.85 kcal/mol, as determined by Vina and AutoDock, respectively. The associated inhibition constant was calculated as 280.35 µM. Further interaction analysis identified the formation of hydrogen bonds with TRP7 and PHE32, along with Van der Waals’ interactions involving GLY9, ASP51, and ASP179. Conclusions: These findings highlight L3 as a promising scaffold for antimicrobial drug development, particularly in targeting Dam protein in K. pneumoniae. Furthermore, the ADMET profiling and physicochemical properties of L3 support its potential as a drug-like candidate. Full article

In this paper, we clarify a serious misinterpretation and consequent misuse of the Principle of Maximum Conformality (PMC), which also can serve as a mini-review of PMC. In a recently published article, P. M. Stevenson has claimed that “the PMC is ineffective and does nothing to resolve the renormalization-scheme-dependence problem”, concluding incorrectly that the success of PMC predictions is due to the PMC being a “laborious, ad hoc, and back-door” version of the Principle of Minimal Sensitivity (PMS). We show that such conclusions are incorrect, deriving from a misinterpretation of the PMC and an overestimation of the applicability of the PMS. The purpose of the PMC is to achieve precise fixed-order pQCD predictions, free from conventional renormalization schemes and scale ambiguities. We demonstrate that the PMC predictions satisfy all the self-consistency conditions of the renormalization group and standard renormalization-group invariance; the PMC predictions are thus independent of any initial choice of renormalization scheme and scale. The scheme independence of the PMC is also ensured by commensurate scale relations, which relate different observables to each other. Moreover, in the Abelian limit, the PMC dovetails into the well-known Gell-Mann–Low framework, a method universally revered for its precision in QED calculations. Due to the elimination of factorially divergent renormalon terms, the PMC series not only attains a convergence behavior far superior to that of its conventional counterparts but also deftly curtails any residual scale dependence caused by the unknown higher-order terms. This refined convergence, coupled with its robust suppression of residual uncertainties, furnishes a sound and reliable foundation for estimating the contributions from unknown higher-order terms. Anchored in the bedrock of standard renormalization-group invariance, the PMC simultaneously eradicates the factorial divergences and eliminates superfluous systematic errors, which inversely provides a good foundation for achieving high-precision pQCD predictions. Consequently, owing to its rigorous theoretical underpinnings, the PMC is eminently applicable to virtually all high-energy hadronic processes. Full article

Hyperfine splittings play an important role in quantum information and spintronics applications. They allow for the readout of the spin qubits, while at the same time providing the dominant mechanism for the detrimental spin decoherence. Their exact knowledge is thus of prior relevance. In this work, we analytically investigate the relativistic effects on the hyperfine splittings of hydrogen-like atoms, including finite-size effects of the nucleis’ structure. We start from exact solutions of Dirac’s equation using different nuclear models, where the nucleus is approximated by (i) a point charge (Coulomb potential), (ii) a homogeneously charged full sphere, and (iii) a homogeneously charged spherical shell. Equivalent modelling has been done for the distribution of the nuclear magnetic moment. For the $1s$ ground state and $2s$ excited state of the one-electron systems ${}^1\mathrm{H}$, ${}^2\mathrm{H}$, ${}^3\mathrm{H}$, and ${}^3\mathrm{He}^{+}$, the calculated finite-size related hyperfine shifts are quite similar for the different structure models and in excellent agreement with those estimated by comparing QED and experiment. This holds also in a simplified approach where relativistic wave functions from a Coulomb potential combined with spherical-shell distributed nuclear magnetic moments promises an improved treatment without the need for an explicit solution of Dirac’s equation within the nuclear core. Larger differences between different nuclear structure models are found in the case of the anisotropic $2p_{3/2}$ orbitals of hydrogen, rendering these excited states as promising reference systems for exploring the proton structure. Full article

The description of the electron–electron interactions in two-dimensional materials has a dimensional mismatch, where electrons live in (2 + 1)D while photons propagate in (3 + 1)D. In order to define an action in (2 + 1)D, one may perform a dimensional reduction of quantum electrodynamics in (3 + 1)D (QED4) into pseudo-quantum electrodynamics (PQED). The main difference between this model and QED4 is the presence of a pseudo-differential operator in the Maxwell term. However, besides the Coulomb repulsion, electrons in a material are subjected to several microscopic interactions, which are inherent in a many-body system. These are expected to reduce the range of the Coulomb potential, leading to a short-range interaction. Here, we consider the coupling to a scalar field in PQED for explaining such a mechanism, which resembles the spontaneous symmetry breaking (SSB) in Abelian gauge theories. In order to do so, we consider two cases: (i) by coupling the quantum electrodynamics to a Higgs field in (3 + 1)D and, thereafter, performing the dimensional reduction; and (ii) by coupling a Higgs field to the gauge field in PQED and, subsequently, calculating its effective potential. In case (i), we obtain a model describing electrons interacting through the Yukawa potential and, in case (ii), we show that SSB does not occur at one-loop approximation. The relevance of the model for describing electronic interactions in two-dimensional materials is also addressed. Full article

In this paper we would like to highlight the problems of conceiving the “Hydrogen Bond” (HB) as a real short-range, directional, electrostatic, attractive interaction and to reframe its nature through the non-approximated view of condensed matter offered by a Quantum Electro-Dynamic (QED) perspective. We focus our attention on water, as the paramount case to show the effectiveness of this 40-year-old theoretical background, which represents water as a two-fluid system (where one of the two phases is coherent). The HB turns out to be the result of the electromagnetic field gradient in the coherent phase of water, whose vacuum level is lower than in the non-coherent (gas-like) fraction. In this way, the HB can be properly considered, i.e., no longer as a “dipolar force” between molecules, but as the phenomenological effect of their collective thermodynamic tendency to occupy a lower ground state, compatible with temperature and pressure. This perspective allows to explain many “anomalous” behaviours of water and to understand why the calculated energy associated with the HB should change when considering two molecules (water-dimer), or the liquid state, or the different types of ice. The appearance of a condensed, liquid, phase at room temperature is indeed the consequence of the boson condensation as described in the context of spontaneous symmetry breaking (SSB). For a more realistic and authentic description of water, condensed matter and living systems, the transition from a still semi-classical Quantum Mechanical (QM) view in the first quantization to a Quantum Field Theory (QFT) view embedded in the second quantization is advocated. Full article

The Fried-Yennie gauge is a covariant gauge for which the mass-shell renormalization procedure can be performed without introducing spurious infrared divergences to the theory. It is usually applied in calculations in regular Quantum Electrodynamics (QED), but it is particularly interesting when employed in the framework of pseudo-QED (PQED), where fermions are constrained to 2 + 1 dimensions while the dynamical fields interacting with these fermions live in the bulk of a 3 + 1 space. In this context, the gauge parameter can be adjusted to match the power of the external momentum in the denominator of the photon propagator, simplifying the infrared region without the need for a photon mass. In this work, we apply this machinery, for the first time, to PQED, generalizing the procedure to calculate the self energy in arbitrary dimensions, allowing, of course, for different dimensionalities of fermions and gauge fields. Full article

Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for electronic correlations in heavy atoms is a very difficult computational problem, and an optimization of the basis sets can reduce computational costs and increase final accuracy. Here, we propose a simple differential ansatz to form virtual orbitals from the Dirac–Fock orbitals of the core and valence electrons. We use basis sets with such orbitals to calculate different properties in Cs including hyperfine structure constants and QED corrections to the valence energies and to the $E1$ transition amplitudes. Full article

The L-shell dielectronic and trielectronic recombinations of highly charged Mg-like gold ions (Au⁶⁷⁺) in the ground state 2s²2p⁶3s^2 1S₀ have been studied systematically. The recombination cross-sections and rate coefficients are carefully calculated for ∆n = 1 (2s/2p → 3l) transitions using a flexible atomic code based on the relativistic configuration interaction method and considering the Breit and QED corrections. Detailed resonance energies and resonance strengths are presented for the stronger resonances of the LMn (n = 3–12) series. It is found that the contributions of the trielectronic recombination to the total cross-section is about 13.75%, which cannot be neglected. For convenience of application, the plasma rate coefficients are also calculated and fitted to a semiempirical formula, and in the calculations, the contributions from the higher excited resonance groups n ≥ 13 are evaluated by an extrapolation method, which is about 2.93% of the total rate coefficient. Full article

A proton is a bound state of a strong interaction, governed by Quantum Chromodynamics (QCD). The electric charge radius of a proton, denoted by $r_E^p$, characterizes the spatial distribution of its electric charge carried by the quarks. It is an important input for bound-state Quantum Electrodynamic (QED) calculations of the hydrogen atomic energy levels. However, physicists have been puzzled by the large discrepancy between $r_E^p$ measurements from muonic hydrogen spectroscopy and those from $ep$ elastic scattering and ordinary hydrogen spectroscopy for over a decade. Tremendous efforts, both theoretical and experimental, have been dedicated to providing various insights into this puzzle, but certain issues still remain unresolved, particularly in the field of lepton scatterings. This review will focus on lepton-scattering measurements of $r_E^p$, recent theoretical and experimental developments in this field, as well as future experiments using this technique. Full article

We present a fully second-quantized calculation showing the emergence of spontaneous coherent configurations of the electromagnetic field interacting with charged bosons in a regular lattice. The bosons tend to oscillate at their plasma frequency, and in addition are subjected to electrostatic forces which keep them confined close to the lattice sites while causing a frequency shift in the oscillation. Under certain conditions upon these frequencies, we find that a suitably defined set of coherent states (coherent both in the field and matter degrees of freedom) exhibit a negative energy gap with respect to the perturbative ground state. This is true in the RWA approximation and for position-independent fields to both the first and second order in the interaction Hamiltonian. We compare this result with other recent findings from cavity QED, and note that (1) consideration of full 3D wavefunctions and a careful definition of the coherent states are essential for obtaining the energy gap, and (2) although our calculation is made in reference to bosons, it may apply to protons bound in a crystal matrix as well if their density is very low compared to the density of available states. Full article

We investigate the phenomenon of electron–positron pair production in intense external backgrounds within the strong-field regime. We perform nonperturbative calculations by solving the quantum kinetic equations, and obtain the momentum distributions of particles created and the total number of pairs. In particular, we analyze the validity of the locally constant field approximation (LCFA), which represents a powerful method for treating inhomogeneous external backgrounds. We consider a combination of two consecutive time-dependent Sauter pulses and thoroughly examine the effects of quantum interference and the role of the Pauli exclusion principle. It is shown that the latter can be approximately incorporated within the LCFA when computing the momentum distributions, while the closed-form LCFA expression for the total particle yield completely disregards Pauli blocking. It is demonstrated that in the presence of multiple turning points of classical electron trajectories, one observes interference patterns in the particle spectra, and the LCFA may significantly overestimate the number of pairs. To further elaborate this issue, we perform the analogous calculations in the case of scalar QED. It is shown that the quantum statistics effects enhance the number of bosons produced. Full article

In an atom, the interaction of a bound electron with the vacuum fluctuations of the electromagnetic field leads to complex shifts in the energy levels of the electron, with the real part of the shift corresponding to a shift in the energy level and the imaginary part to the width of the energy level. The most celebrated radiative shift is the Lamb shift between the $2s_{1/2}$ and the $2p_{1/2}$ levels of the hydrogen atom. The measurement of this shift in 1947 by Willis Lamb Jr. proved that the prediction by Dirac theory that the energy levels were degenerate was incorrect. Hans Bethe’s non-relativistic calculation of the shift using second-order perturbation theory demonstrated the renormalization process required to deal with the divergences plaguing the existing theories and led to the understanding that it was essential for theory to include interactions with the zero-point quantum vacuum field. This was the birth of modern quantum electrodynamics (QED). Numerous calculations of the Lamb shift followed including relativistic and covariant calculations, all of which contain a nonrelativistic contribution equal to that computed by Bethe. The semi-quantitative models for the radiative shift of Welton and Power, which were developed in an effort to demonstrate physical mechanisms by which vacuum fluctuations lead to the shift, are also considered here. This paper describes a calculation of the shift using a group theoretical approach which gives the shift as an integral over frequency of a function, which is called the “spectral density of the shift.“ The energy shift computed by group theory is equivalent to that derived by Bethe yet, unlike in other calculations of the non-relativistic radiative shift, no sum over a complete set of states is required. The spectral density, which is obtained by a relatively simple computation, reveals how different frequencies of vacuum fluctuations contribute to the total energy shift. The analysis shows, for example, that half the radiative shift for the ground state 1S level in H comes from virtual photon energies below 9700 eV, and that the expressions of Power and Welton have the correct high-frequency behavior, but not the correct low-frequency behavior, although they do give approximately the correct value for the total shift. Full article

The theoretical foundations of relativistic electronic structure theory within quantum electrodynamics (QED) and the computational basis of the atomic structure code GRASP are briefly surveyed. A class of four-component basis set is introduced, which we denote the CKG-spinor set, that enforces the charge-conjugation symmetry of the Dirac equation. This formalism has been implemented using the Gaussian function technology that is routinely used in computational quantum chemistry, including in our relativistic molecular structure code, BERTHA. We demonstrate that, unlike the kinetically matched two-component basis sets that are widely employed in relativistic quantum chemistry, the CKG-spinor basis is able to reproduce the well-known eigenvalue spectrum of point-nuclear hydrogenic systems to high accuracy for all atomic symmetry types. Calculations are reported of third- and higher-order vacuum polarization effects in hydrogenic systems using the CKG-spinor set. These results reveal that Gaussian basis set expansions are able to calculate accurately these QED effects without recourse to the apparatus of regularization and in agreement with existing methods. An approach to the evaluation of the electron self-energy is outlined that extends our earlier work using partial-wave expansions in QED. Combined with the treatment of vacuum polarization effects described in this article, these basis set methods suggest the development of a comprehensive ab initio approach to the calculation of radiative and QED effects in future versions of the GRASP code. Full article

We propose a computational workflow to design novel drug-like molecules by combining the global optimization of molecular properties and protein-ligand docking with machine learning. However, most existing methods depend heavily on experimental data, and many targets do not have sufficient data to train reliable activity prediction models. To overcome this limitation, protein-ligand docking calculations must be performed using the limited data available. Such docking calculations during molecular generation require considerable computational time, preventing extensive exploration of the chemical space. To address this problem, we trained a machine-learning-based model that predicted the docking energy using SMILES to accelerate the molecular generation process. Docking scores could be accurately predicted using only a SMILES string. We combined this docking score prediction model with the global molecular property optimization approach, MolFinder, to find novel molecules exhibiting the desired properties with high values of predicted docking scores. We named this design approach V-dock. Using V-dock, we efficiently generated many novel molecules with high docking scores for a target protein, a similarity to the reference molecule, and desirable drug-like and bespoke properties, such as QED. The predicted docking scores of the generated molecules were verified by correlating them with the actual docking scores. Full article

In the present work, a detailed study on the electron impact excitation of Xe${}^{7+}$, Xe${}^{8+}$, Xe${}^{9+}$ and Xe${}^{10+}$ ions for the dipole allowed (E1) transitions in the EUV range of 8–19 nm is presented. The multi-configuration Dirac–Fock method is used for the atomic structure calculation including the Breit and QED corrections along with the relativistic configuration interaction approach. We have compared our calculated energy levels, wavelengths and transition rates with other reported experimental and theoretical results. Further, the relativistic distorted wave method is used to calculate the cross sections from the excitation threshold to 3000 eV electron energy. For plasma physics applications, we have reported the fitting parameters of these cross sections using two different formulae for low and high energy ranges. The rate coefficients are also obtained using our calculated cross sections and considering the Maxwellian electron energy distribution function in the electron temperature range from 5 eV to 100 eV. Full article