An exploration of the Return to Practice experience of nursing students: An evaluative mixed methods research study.

Aim: This study was conducted to explore the experiences of nursing students on a Return to Practice course; including their confidence levels and intention to remain on the nursing register.

Background: Nurses and midwives whose registration with the NMC (Nursing & Midwifery Council) has lapsed may choose to undertake a Return to Practice course. This course enables those who have left the profession to update their skills and knowledge and to re-join the register.

Study of the Myosin Relay Helix Peptide by Molecular Dynamics Simulations, Pump-Probe and 2D Infrared Spectroscopy.

The Davydov model was conjectured to describe how an amide I excitation created during ATP hydrolysis in myosin might be significant in providing energy to drive myosin's chemomechanical cycle. The free energy surfaces of the myosin relay helix peptide dissolved in 2,2,2-trifluoroethanol (TFE), determined by metadynamics simulations, demonstrate local minima differing in free energy by only ~2 kT, corresponding to broken and stabilized hydrogen bonds, respectively. Experimental pump-probe and 2D infrared spectroscopy were performed on the peptide dissolved in TFE.

Outcome assessment of orthodontic clear aligner vs fixed appliance treatment in adolescents with moderate to severe malocclusions.

Objective: To compare the efficacy and efficiency of treatment with clear aligners (CAT) vs fixed appliances (FAT) in adolescents with Class I and II moderate to severe malocclusions.

Materials And Methods: One operator's (Garfinkle) cases from 2014 to 2019, started at age 12-18 years, with pre- and posttreatment records were identified and used according to an institutional review board-approved protocol. Records were measured by two calibrated, blinded investigators, aided by software (OrthoCAD [Cadent, Fairview, N.

Toward equity-oriented cancer care: a Strategy for Patient-Oriented Research (SPOR) protocol to promote equitable access to lung cancer screening.

Background: Screening for lung cancer with low dose CT can facilitate the detection of early-stage lung cancers that are amenable to treatment, reducing mortality related to lung cancer. Individuals are considered eligible for lung cancer screening if they meet specific high-risk criteria, such as age and smoking history. Population groups that are at highest risk of lung cancer, and therefore, the target of lung cancer screening interventions, are also the least likely to participate in lung cancer screening.

Machine Learning Approach for Describing Water OH Stretch Vibrations.

A machine learning approach employing neural networks is developed to calculate the vibrational frequency shifts and transition dipole moments of the symmetric and antisymmetric OH stretch vibrations of a water molecule surrounded by water molecules. We employed the atom-centered symmetry functions (ACSFs), polynomial functions, and Gaussian-type orbital-based density vectors as descriptor functions and compared their performances in predicting vibrational frequency shifts using the trained neural networks. The ACSFs perform best in modeling the frequency shifts of the OH stretch vibration of water among the types of descriptor functions considered in this paper.

Application of Molecular Dynamics Simulations to the Design of Nucleotide Inhibitors Binding to Norovirus Polymerase.

The RNA-dependent RNA polymerase (RdRp) of norovirus is an attractive target of antiviral agents aimed at providing protection against norovirus-associated gastroenteritis. Here, we perform molecular dynamics simulations of the crystal structure of norovirus RdRp in complex with several known binders, as well as free-energy simulations by free-energy perturbation (FEP) to determine binding free energies of these molecules relative to the natural nucleotide substrates. We determine experimental EC values and nucleotide incorporation efficiencies for several of these compounds.

Microtubules as Sub-Cellular Memristors.

Memristors represent the fourth electrical circuit element complementing resistors, capacitors and inductors. Hallmarks of memristive behavior include pinched and frequency-dependent I-V hysteresis loops and most importantly a functional dependence of the magnetic flux passing through an ideal memristor on its electrical charge. Microtubules (MTs), cylindrical protein polymers composed of tubulin dimers are key components of the cytoskeleton.

A novel tool for standardizing clinical data in a semantically rich model.

Standardizing clinical information in a semantically rich data model is useful for promoting interoperability and facilitating high quality research. Semantic Web technologies such as Resource Description Framework can be utilized to their full potential when a model accurately reflects the semantics of the clinical situation it describes. To this end, ontologies that abide by sound organizational principles can be used as the building blocks of a semantically rich model for the storage of clinical data.

A Recombinant Hepatitis C Virus Genotype 1a E1/E2 Envelope Glycoprotein Vaccine Elicits Antibodies That Differentially Neutralize Closely Related 2a Strains through Interactions of the N-Terminal Hypervariable Region 1 of E2 with Scavenger Receptor B1.

The global health burden for hepatitis C virus (HCV) remains high, despite available effective treatments. To eliminate HCV, a prophylactic vaccine is needed. One major challenge in the development of a vaccine is the genetic diversity of the virus, with 7 major genotypes and many subtypes.

Amblyopia Elimination Project: Pediatric Medical Home-Based Community Vision Screening.

Purpose: To examine whether facilitating access to instrument-based screening equipment will increase the total number of high-quality, age-appropriate vision screenings provided to the preschool aged population.

Methods: The goal of the Naples Lions Amblyopia Elimination Project was to place a SPOT Vision Screener (Welch Allyn, Skaneateles Falls, NY) in every pediatric medical home using philanthropic dollars. Participating medical homes agreed to provide data on the number of children screened, number of referrals made, criteria for referral, and follow-up notes regarding examination outcomes.

A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase.

In the development of antiviral drugs that target viral RNA-dependent RNA polymerases, off-target toxicity caused by the inhibition of the human mitochondrial RNA polymerase (POLRMT) is a major liability. Therefore, it is essential that all new ribonucleoside analogue drugs be accurately screened for POLRMT inhibition. A computational tool that can accurately predict NTP binding to POLRMT could assist in evaluating any potential toxicity and in designing possible salvaging strategies.

Response to Alternating Electric Fields of Tubulin Dimers and Microtubule Ensembles in Electrolytic Solutions.

Microtubules (MTs), which are cylindrical protein filaments that play crucial roles in eukaryotic cell functions, have been implicated in electrical signalling as biological nanowires. We report on the small-signal AC ("alternating current") conductance of electrolytic solutions containing MTs and tubulin dimers, using a microelectrode system. We find that MTs (212 nM tubulin) in a 20-fold diluted BRB80 electrolyte increase solution conductance by 23% at 100 kHz, and this effect is directly proportional to the concentration of MTs in solution.

Computational Prediction of the Heterodimeric and Higher-Order Structure of gpE1/gpE2 Envelope Glycoproteins Encoded by Hepatitis C Virus.

Despite the recent success of newly developed direct-acting antivirals against hepatitis C, the disease continues to be a global health threat due to the lack of diagnosis of most carriers and the high cost of treatment. The heterodimer formed by glycoproteins E1 and E2 within the hepatitis C virus (HCV) lipid envelope is a potential vaccine candidate and antiviral target. While the structure of E1/E2 has not yet been resolved, partial crystal structures of the E1 and E2 ectodomains have been determined.

Structure and Function of the Hepatitis C Virus Envelope Glycoproteins E1 and E2: Antiviral and Vaccine Targets.

The hepatitis C virus (HCV) envelope glycoproteins E1 and E2 are critical in viral attachment and cell fusion, and studies of these proteins may provide valuable insights into their potential uses in vaccines and antiviral strategies. Progress has included elucidating the crystal structures of portions of their ectodomains, as well as many other studies of hypervariable regions, stem regions, glycosylation sites, and the participation of E1/E2 in viral fusion with the endosomal membrane. The available structural data have shed light on the binding sites of cross-neutralizing antibodies.

A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction.

We apply two approximate solutions of the quantum-classical Liouville equation (QCLE) in the mapping representation to the simulation of the laser-induced response of a quantum subsystem coupled to a classical environment. These solutions, known as the Poisson Bracket Mapping Equation (PBME) and the Forward-Backward (FB) trajectory solutions, involve simple algorithms in which the dynamics of both the quantum and classical degrees of freedom are described in terms of continuous variables, as opposed to standard surface-hopping solutions in which the classical degrees of freedom hop between potential energy surfaces dictated by the discrete adiabatic state of the quantum subsystem. The validity of these QCLE-based solutions is tested on a non-trivial electron transfer model involving more than two quantum states, a time-dependent Hamiltonian, strong subsystem-bath coupling, and an initial energy shift between the donor and acceptor states that depends on the strength of the subsystem-bath coupling.

Reaction Dynamics of ATP Hydrolysis in Actin Determined by ab Initio Molecular Dynamics Simulations.

Energy released by the hydrolysis of the high-energy phosphate bond of nucleoside triphosphate (NTP) cofactors is the driving force behind most biological processes. To understand how this energy is used to induce differences in protein structure and function, we examine the transfer of vibrational energy into the nucleotide-bound actin active site immediately after reaction activation. To this end, we perform Born-Oppenheimer molecular dynamics simulations of the active site at the level of density functional theory (DFT) starting at the calculated transition state (TS) structure.

Intramuscular dissection of a large ganglion cyst into the gastrocnemius muscle.

Ganglion cysts are lesions resulting from the myxoid degeneration of the connective tissue associated with joint capsules and tendon sheaths. Most common around the wrist joint, ganglion cysts may be found elsewhere in the body, including in and around the knee joint. Uncommonly, ganglion cysts can present intramuscularly.

Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: implications for side effects of general anesthesia.

The cytoskeleton is essential to cell morphology, cargo trafficking, and cell division. As the neuronal cytoskeleton is extremely complex, it is no wonder that a startling number of neurodegenerative disorders (including but not limited to Alzheimer's disease, Parkinson's disease and Huntington's disease) share the common feature of a dysfunctional neuronal cytoskeleton. Recently, concern has been raised about a possible link between anesthesia, post-operative cognitive dysfunction, and the exacerbation of neurodegenerative disorders.

Molecular dynamics modeling of tubulin C-terminal tail interactions with the microtubule surface.

Tubulin, an α/β heterodimer, has had most of its 3D structure analyzed; however, the carboxy (C)-termini remain elusive. Importantly, the C-termini play critical roles in regulating microtubule structure and function. They are sites of most of the post-translational modifications of tubulin and interaction sites with molecular motors and microtubule-associated proteins.

Model of ionic currents through microtubule nanopores and the lumen.

It has been suggested that microtubules and other cytoskeletal filaments may act as electrical transmission lines. An electrical circuit model of the microtubule is constructed incorporating features of its cylindrical structure with nanopores in its walls. This model is used to study how ionic conductance along the lumen is affected by flux through the nanopores, both with and without an external potential applied across its two ends.

Depletion of forestry resource biomass due to industrialization pressure: a ratio-dependent mathematical model.

A model for interactions between forestry biomass, wildlife population and industrialization pressure is proposed and analysed. Here, the functional responses are assumed to be ratio-dependent type. The effect of forestry biomass depletion in a forested habitat caused by industrialization pressure on the survival of the forestry biomass dependent wildlife species is studied.

Microtubule ionic conduction and its implications for higher cognitive functions.

The neuronal cytoskeleton has been hypothesized to play a role in higher cognitive functions including learning, memory and consciousness. Experimental evidence suggests that both microtubules and actin filaments act as biological electrical wires that can transmit and amplify electric signals via the flow of condensed ion clouds. The potential transmission of electrical signals via the cytoskeleton is of extreme importance to the electrical activity of neurons in general.

Explicitly solvated ligand contribution to continuum solvation models for binding free energies: selectivity of theophylline binding to an RNA aptamer.

To provide more accurate computational estimates of binding free energies in solution from molecular dynamics (MD) simulations, a separate solvation contribution for the binding ligand is determined from a linear response treatment. We use explicit water coordinates for this term and combine with MM-PBSA (molecular mechanics, Poisson-Boltzmann, and surface area contributions) in a new approach (MM-PB/LRA-SA). To assess this method, application to the binding between theophylline and its derivatives to an RNA aptamer was performed and compared with experimental binding affinities.