Relation of the work ability index to fitness for work in healthcare and public employees in a region of Northeastern Italy.

Purpose: Work ability indicates an individual's capacity to match job demands according to his/her physical and mental conditions and work circumstances. Occupational physicians should take into consideration the global health status of a worker in order to correctly assess if he/she is fit for the job. The aim of this study was to verify the association between fitness for work evaluation and Work Ability Index scores, as well as individual factors (age, gender, and anthropometric characteristics) and work-related variables (job type, years of working duration).

Incidence of shoulder disorders in a cohort of healthcare workers from 2009 to 2020.

Purpose: To estimate the incidence of shoulder disorders in a cohort of Health Care Workers (HCWs).

Methods: 4406 workers employed from 2009 to 2020, were included in the study. Occupational risk factors and jobs were assessed according to working history.

Sensitization to nickel in the Triveneto region: Temporal trend after European Union regulations.

Highlights After the introduction of the EU regulatory interventions, nickel sensitization decreased significantly in the group of females aged ≤25 years. Women born between 1966 and 1975 presented the higheest prevalence of sensitization to nickel, then prevalence of sensitization gradually decreased with a minimum in more recent years. Nickel sensitization is higher in Italian patients compared to people living in other EU coutries.

Ab Initio Raman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-Lactamase.

The assignment and the analysis of the experimental vibrational Raman spectra of enzyme bound β-lactamase inhibitors may be of help to understand the mechanisms responsible for bacterial drug resistance. We present a computational study of the structural and vibrational properties of clavulanic acid and tazobactam intermediates, two important β-lactamase inhibitors, bound to the singly mutated E166A SHV β-lactamase in aqueous solution by hybrid molecular mechanics/quantum mechanics (QM/MM) simulations at ambient conditions. We compare the Raman spectra obtained from the time autocorrelation function of polarizability tensor as obtained from a QM/MM protocol to those obtained from the instantaneous normal modes analysis performed on top of the QM/MM trajectory in order to establish the accuracy of these two computational methods and to review the previously made assignments.

Anharmonic force fields of naphthalene-h8 and naphthalene-d8.

The cubic and the quartic semidiagonal anharmonic force fields of naphthalene-h8 and -d8 are obtained using density functional theory (DFT) with the B9-71 functional and a triple-zeta plus double polarization (TZ2P) basis set. The fundamental frequencies computed by second-order vibrational perturbation theory are in very good agreement with the experimental data, with a mean absolute deviation (MAD) of 4 cm(-1) for C(10)H(8) and 6 cm(-1) for C(10)D(8). Some of the fundamental frequencies have been reassigned on the basis of the present results.

Structure and Raman spectrum of clavulanic acid in aqueous solution.

The calculation of the vibrational Raman spectrum of enzyme-bound beta-lactamase inhibitors may be of help to understand the mechanisms responsible for bacterial drug resistance. Here, we present a study of the solvation structure and the vibrational properties of clavulanate, an important beta-lactamase inhibitor, in aqueous solution as obtained from full quantum and hybrid empirical/quantum molecular dynamics simulations at ambient conditions. The analysis of the vibrational density of states indicates that hybrid empirical/quantum mechanical simulations are able to properly describe the vibrational levels of clavulanate in solution.

Deuterium isotope effects in A:T and A:U base pairs: a computational NMR study.

Recent measurements of trans-hydrogen bond deuterium isotope effects (DIEs) on 13C chemical shifts in nucleic acids (Vakonakis, I.; LiWang, A. C.

Can ortho-para transitions for water be observed?

The spectrum of water can be considered as the juxtaposition of the spectra of two molecules, with different total nuclear spin: ortho-H2O, and para-H2O. No transitions have ever been observed between the two different nuclear-spin isotopomers. The interconversion time is unknown and it is widely assumed that interconversion is forbidden without some other intervention.