An Outpatient Hospital-based Exercise Training Program for Patients With Cirrhotic Liver Disease Awaiting Transplantation: A Feasibility Trial.

Background: Time spent on the waiting list before liver transplantation (LT) provides an opportunity to optimize recipient fitness through prehabilitation, potentially reducing the physiological impact of major surgery. We assessed the feasibility and effectiveness of a 6-week exercise program in patients with cirrhotic liver disease awaiting LT.

Methods: This single-center, prospective cohort, feasibility study, enrolled patients awaiting LT to a 6-week period of thrice weekly, supervised exercise on a static bike.

Design and synthesis of copper-cobalt catalysts for the selective conversion of synthesis gas to ethanol and higher alcohols.

Combining quantum-mechanical simulations and synthesis tools allows the design of highly efficient CuCo/MoO(x) catalysts for the selective conversion of synthesis gas (CO+H2) into ethanol and higher alcohols, which are of eminent interest for the production of platform chemicals from non-petroleum feedstocks. Density functional theory calculations coupled to microkinetic models identify mixed Cu-Co alloy sites, at Co-enriched surfaces, as ideal for the selective production of long-chain alcohols. Accordingly, a versatile synthesis route is developed based on metal nanoparticle exsolution from a molybdate precursor compound whose crystalline structure isomorphically accommodates Cu(2+) and Co(2+) cations in a wide range of compositions.

Insightful practice: a reliable measure for medical revalidation.

Background: Medical revalidation decisions need to be reliable if they are to reassure on the quality and safety of professional practice. This study tested an innovative method in which general practitioners (GPs) were assessed on their reflection and response to a set of externally specified feedback.

Setting And Participants: 60 GPs and 12 GP appraisers in the Tayside region of Scotland, UK.

Development of force field parameters for molecular simulation of polylactide.

Polylactide is a biodegradable polymer that is widely used for biomedical applications, and it is a replacement for some petroleum based polymers in applications that range from packaging to carpeting. Efforts to characterize and further enhance polylactide based systems using molecular simulations have to this point been hindered by the lack of accurate atomistic models for the polymer. Thus, we present force field parameters specifically suited for molecular modeling of PLA.

Providing feedback: exploring a model (emotion, content, outcomes) for facilitating multisource feedback.

Background: Multi-source feedback (MSF) aims to raise self-awareness of performance and encourage improvement. The ECO model (emotions, content, outcome) is a three-step process developed from the counselling literature to facilitate feedback acceptance and use in MSF.

Aims: The purpose of this study was to explore the acceptability, usefulness and educational impact of the model.

Continuum electrostatics for electronic structure calculations in bulk amorphous polymers: application to polylactide.

The bond rotational energy landscapes of polylactide (PLA) oligomers were estimated using electron density functional theory (DFT) at the B3LYP/6-31G** level, both in vacuo and with a self-consistent reaction field (SCRF) method to simulate the electronic environment within the condensed phase. The SCRF method was evaluated for application to polymeric systems, and we demonstrate the difficulties involved in applying the method to bulk amorphous polymers with specific attention to the selection of the solvent probe radius. In addition, rotational isomeric states (RIS) calculations were performed, showing the effect of accounting for the bulk phase reaction field on the bond rotational energetics and characteristic ratio.

The reliability of workplace-based assessment in postgraduate medical education and training: a national evaluation in general practice in the United Kingdom.

To investigate the reliability and feasibility of six potential workplace-based assessment methods in general practice training: criterion audit, multi-source feedback from clinical and non-clinical colleagues, patient feedback (the CARE Measure), referral letters, significant event analysis, and video analysis of consultations. Performance of GP registrars (trainees) was evaluated with each tool to assess the reliabilities of the tools and feasibility, given raters and number of assessments needed. Participant experience of process determined by questionnaire.

An improved replica-exchange sampling method: temperature intervals with global energy reassignment.

In a molecular dynamics (MD) simulation, representative sampling over the entire phase space is desired to obtain an accurate canonical distribution at a given temperature. For large molecules, such as proteins, this is problematic because systems tend to become trapped in local energy minima. The extensively used replica-exchange molecular dynamics (REMD) simulation technique overcomes this kinetic-trapping problem by allowing Boltzmann-weighted configuration exchange processes to occur between numerous thermally adjacent and compositionally identical simulations that are thermostated at sequentially higher temperatures.

Regulation of doctors.

UK government white paper puts patient safety at the heart of medical practice

Solvophobic and steric effects of side groups on polymer folding: molecular modeling studies of amine-functionalized m-poly(phenyleneethynylene) foldamers in aqueous solution.

The folding behavior of five different amine-functionalized m-poly(phenyleneethynylene) (m-PPE) oligomers containing 24 phenyl rings (12 residues, where a residue includes 2 phenyl rings) in water was examined by using a combination of molecular dynamics (MD) and replica exchange molecular dynamics (REMD) simulation techniques. The REMD method employed the highly parallelized GROMACS MD software and a modified OPLS-AA force field to simulate 44 replicas of each solvated system in parallel, with temperatures ranging from 300 to 577 K. Our results showed that the REMD method was more effective in predicting the helical conformation of the m-PPE in water, from an extended structure, than canonical MD methods in the same simulation time.

Molecular dynamics simulations of helix-forming, amine-functionalized m-poly(phenyleneethynylene)s.

We present here the results of all-atom and united-atom molecular dynamics (MD) simulations that were used to examine the folding behavior of an amine-functionalized m-poly(phenyleneethynylene) (m-PPE) oligomer in aqueous environment. The parallelized GROMACS MD simulation code and OPLS force field were used for multiple MD simulations of m-PPE oligomers containing 24 phenyl rings in extended, coiled and helix conformations separately in water to determine the minimum energy conformation of the oligomer in aqueous solvent and what interactions are most important in determining this structure. Simulation results showed that the helix is the preferred minimum energy conformation of a single oligomer in water and that Lennard-Jones interactions are the dominant forces for the stabilization of the helix.

Supercritical water oxidation of the PCB congener 2-chlorobiphenyl in methanol solutions: a kinetic analysis.

Incineration is commonly used to destroy polychlorinated biphenyl (PCB) wastes, but this method of treatment is not ideal for all mixed liquid wastes, especially those containing radioactive materials. Therefore, other remediation technologies are needed to efficiently treat these waste forms. This study examined the supercritical water oxidation (SCWO) of 2-chlorobiphenyl (2-PCB), using hydrogen peroxide as the oxidant and methanol as a cosolvent at 2 vol %.