Exploring the nature of resilience in paramedic practice: A psycho-social study

Previous research has identified that paramedics experience high levels of stress and sickness rates which have escalated in recent years due to changes to workforce restructuring. While a number of studies have investigated resilience among healthcare professionals, there is little research exploring how paramedics address work challenges and how they become resilient. Using psychosocial methodology, seven paramedics participated in Free Association Narrative interviewing; all were based at one regional centre. In line with the study design, data analysis adopted a psycho-social approach that generated four themes and 10 sub-themes which, characterised participants’ experiences. Coping and resilience was impacted upon via formal methods of support including management, debriefing and referral to outside agencies. Alongside this, more informal methods aided resilience. Informal methods included peer support, support from family and friends and the use of humour. Uniquely, this study uncovered how detachment is used to manage emotions. The study has implications for the services need to support the emotional needs of paramedics

Free-energy calculations in molecular biology

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The Application of Distributed Computing to the Investigation of Protein Conformational Change

Distributed computing is a potentially very powerful approach for accessing large amounts of computational power. Under the umbrella of the comb-e-chem project we have examined distributed computing software and applied it to the problem of investigating protein conformational change. These investigations required the development of protein simulations that were suited to distributed computing. Each simulation was split into many coupled, parallel parts. These proved challenging to schedule on the flexible and unreliable distributed computing resource. Scheduling algorithms were thus written that identified which parts of the simulation were likely to impact the overall efficiency. These parts were then rescheduled to be ‘caught-up’ via a fast and dedicated cluster

Digitally filtered molecular dynamics: the frequency specific control of molecular dynamics simulations

A new method for modifying the course of a molecular dynamics computer simulation is presented. Digitally filtered molecular dynamics (DFMD) applies the well-established theory of digital filters to molecular dynamics simulations, enabling atomic motion to be enhanced or suppressed in a selective manner solely on the basis of frequency. The basic theory of digital filters and its application to molecular dynamics simulations is presented, together with the application of DFMD to the simple systems of single molecules of water and butane. The extension of the basic theory to the condensed phase is then described followed by its application to liquid phase butane and the Syrian hamster prion protein. The high degree of selectivity and control offered by DFMD, and its ability to enhance the rate of conformational change in butane and in the prion protein, is demonstrated

A review of protein-small molecule docking methods

The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking problem) is of fundamental importance in modern structure-based drug design. An overview of current docking techniques is presented with a description of applications including single docking experiments and the virtual screening of databases

Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations

Coarse-grain models are becoming an increasingly important tool in computer simulations of a wide variety of molecular processes. In many instances it is, however, desirable to describe key portions of a molecular system at the atomic level. There is therefore a strong interest in the development of simulation methodologies that allow representations of matter with mixed granularities in a multiscale fashion. We report here a strategy to conduct mixed atomic-level and coarse-grain simulations of molecular systems with a recently developed coarse-grain model. The methodology is validated by computing partition coefficients of small molecules described in atomic detail and solvated by water or octane, both of which are represented by coarse-grain models. Because the present coarse-grain force field retains electrostatic interactions, the simplified solvent particles can interact realistically with the all-atom solutes. The partition coefficients computed by this approach rival the accuracy of fully atomistic simulations and are obtained at a fraction of their computational cost. The present methodology is simple, robust and applicable to a wide variety of molecular systems