1,368 research outputs found
Engaging firms : The global organisational field for corporate social responsibility and national varieties of capitalism
This paper is the outcome of a workshop ‘The Causes and Consequences of Private Governance: The Changing Roles of State and Private Actors’ held on 6/7 November 2014 at the Mannheim Centre for European Social Research (MZES) and funded by the COST Action IS1309 ‘Innovations in Climate Governance: Sources, Patterns and Effects’ (INOGOV), MZES, and the Lorenz von Stein Foundation. The research on which the paper is based was funded by a grant from the Economic and Social Research Council in the United Kingdom (RES-062-23-3258). In addition to the participants of the Mannheim workshop, we would like to thank Jale Tosun, Sebastian Koos, Jennifer Shore, Lukas Giessen, Sarah Burns, Tim Werner, Karen Wright and the two anonymous reviewers for their constructive comments on earlier versions of this article. The remaining faults are all our own.Peer reviewedPublisher PD
Wang-Landau molecular dynamics technique to search for low-energy conformational space of proteins
Multicanonical molecular dynamics (MD) is a powerful technique for sampling
conformations on rugged potential surfaces such as protein. However, it is
notoriously difficult to estimate the multicanonical temperature effectively.
Wang and Landau developed a convenient method for estimating the density of
states based on a multicanonical Monte Carlo method. In their method, the
density of states is calculated autonomously during a simulation. In this paper
we develop a set of techniques to effectively apply the Wang-Landau method to
MD simulations. In the multicanonical MD, the estimation of the derivative of
the density of states is critical. In order to estimate it accurately, we
devise two original improvements. First, the correction for the density of
states is made smooth by using the Gaussian distribution obtained by a short
canonical simulation. Second, an approximation is applied to the derivative,
which is based on the Gaussian distribution and the multiple weighted histogram
technique. A test of this method was performed with small polypeptides,
Met-enkephalin and Trp-cage, and it is demonstrated that Wang-Landau MD is
consistent with replica exchange MD but can sample much larger conformational
space.Comment: 8 pages, 7 figures, accepted for publication in Physical Review
Theory of Systematic Computational Error in Free Energy Differences
Systematic inaccuracy is inherent in any computational estimate of a
non-linear average, due to the availability of only a finite number of data
values, N. Free energy differences (DF) between two states or systems are
critically important examples of such averages in physical, chemical and
biological settings. Previous work has demonstrated, empirically, that the
``finite-sampling error'' can be very large -- many times kT -- in DF estimates
for simple molecular systems. Here, we present a theoretical description of the
inaccuracy, including the exact solution of a sample problem, the precise
asymptotic behavior in terms of 1/N for large N, the identification of
universal law, and numerical illustrations. The theory relies on corrections to
the central and other limit theorems, and thus a role is played by stable
(Levy) probability distributions.Comment: 5 pages, 4 figure
An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints
In this work, we introduce an algorithm to compute the derivatives of
physical observables along the constrained subspace when flexible constraints
are imposed on the system (i.e., constraints in which the hard coordinates are
fixed to configuration-dependent values). The presented scheme is exact, it
does not contain any tunable parameter, and it only requires the calculation
and inversion of a sub-block of the Hessian matrix of second derivatives of the
function through which the constraints are defined. We also present a practical
application to the case in which the sought observables are the Euclidean
coordinates of complex molecular systems, and the function whose minimization
defines the constraints is the potential energy. Finally, and in order to
validate the method, which, as far as we are aware, is the first of its kind in
the literature, we compare it to the natural and straightforward
finite-differences approach in three molecules of biological relevance:
methanol, N-methyl-acetamide and a tri-glycine peptideComment: 13 pages, 8 figures, published versio
Safety, efficacy and glucose turnover of reduced prandial boluses during closed-loop therapy in adolescents with type 1 diabetes: a randomized clinical trial.
AIMS: To evaluate safety, efficacy and glucose turnover during closed-loop with meal announcement using reduced prandial insulin boluses in adolescents with type 1 diabetes (T1D). METHODS: We conducted a randomized crossover study comparing closed-loop therapy with standard prandial insulin boluses versus closed-loop therapy with prandial boluses reduced by 25%. Eight adolescents with T1D [3 males; mean (standard deviation) age 15.9 (1.5) years, glycated haemoglobin 74 (17) mmol/mol; median (interquartile range) total daily dose 0.9 (0.7, 1.1) IU/kg/day] were studied on two 36-h-long visits. In random order, subjects received closed-loop therapy with either standard or reduced insulin boluses administered with main meals (50-80 g carbohydrates) but not with snacks (15-30 g carbohydrates). Stable-label tracer dilution methodology measured total glucose appearance (Ra_total) and glucose disposal (Rd). RESULTS: The median (interquartile range) time spent in target (3.9-10 mmol/l) was similar between the two interventions [74 (66, 84)% vs 80 (65, 96)%; p = 0.87] as was time spent above 10 mmol/l [21.8 (16.3, 33.5)% vs 18.0 (4.1, 34.2)%; p = 0.87] and below 3.9 mmol/l [0 (0, 1.5)% vs 0 (0, 1.8)%; p = 0.88]. Mean plasma glucose was identical during the two interventions [8.4 (0.9) mmol/l; p = 0.98]. Hypoglycaemia occurred once 1.5 h post-meal during closed-loop therapy with standard bolus. Overall insulin delivery was lower with reduced prandial boluses [61.9 (55.2, 75.0) vs 72.5 (63.6, 80.3) IU; p = 0.01] and resulted in lower mean plasma insulin concentration [186 (171, 260) vs 252 (198, 336) pmol/l; p = 0.002]. Lower plasma insulin was also documented overnight [160 (136, 192) vs 191 (133, 252) pmol/l; p = 0.01, pooled nights]. Ra_total was similar [26.3 (21.9, 28.0) vs 25.4 (21.0, 29.2) µmol/kg/min; p = 0.19] during the two interventions as was Rd [25.8 (21.0, 26.9) vs 25.2 (21.2, 28.8) µmol/kg/min; p = 0.46]. CONCLUSIONS: A 25% reduction in prandial boluses during closed-loop therapy maintains similar glucose control in adolescents with T1D whilst lowering overall plasma insulin levels. It remains unclear whether closed-loop therapy with a 25% reduction in prandial boluses would prevent postprandial hypoglycaemia.US National Institute of Diabetes and Digestive and Kidney Diseases (1R01DK085621). Support for the Artificial Pancreas research programme by the JDRF, Diabetes UK, NIHR Cambridge Biomedical Research Centre, and Wellcome Trust Strategic Award (100574/Z/12/Z) is acknowledged.This is the final version of the article. It first appeared from Wiley via http://dx.doi.org/10.1111/dom.1254
Lesbian and bisexual women's human rights, sexual rights and sexual citizenship: negotiating sexual health in England.
Lesbian and bisexual women's sexual health is neglected in much Government policy and practice in England and Wales. This paper examines lesbian and bisexual women's negotiation of sexual health, drawing on findings from a small research project. Themes explored include invisibility and lack of information, influences on decision-making and sexual activities and experiences of services and barriers to sexual healthcare. Key issues of importance in this respect are homophobic and heterosexist social contexts. Drawing on understandings of lesbian, gay and bisexual human rights, sexual rights and sexual citizenship, it is argued that these are useful lenses through which to examine and address lesbian and bisexual women's sexual health and related inequalities
Efficient Passive ICS Device Discovery and Identification by MAC Address Correlation
Owing to a growing number of attacks, the assessment of Industrial Control
Systems (ICSs) has gained in importance. An integral part of an assessment is
the creation of a detailed inventory of all connected devices, enabling
vulnerability evaluations. For this purpose, scans of networks are crucial.
Active scanning, which generates irregular traffic, is a method to get an
overview of connected and active devices. Since such additional traffic may
lead to an unexpected behavior of devices, active scanning methods should be
avoided in critical infrastructure networks. In such cases, passive network
monitoring offers an alternative, which is often used in conjunction with
complex deep-packet inspection techniques. There are very few publications on
lightweight passive scanning methodologies for industrial networks. In this
paper, we propose a lightweight passive network monitoring technique using an
efficient Media Access Control (MAC) address-based identification of industrial
devices. Based on an incomplete set of known MAC address to device
associations, the presented method can guess correct device and vendor
information. Proving the feasibility of the method, an implementation is also
introduced and evaluated regarding its efficiency. The feasibility of
predicting a specific device/vendor combination is demonstrated by having
similar devices in the database. In our ICS testbed, we reached a host
discovery rate of 100% at an identification rate of more than 66%,
outperforming the results of existing tools.Comment: http://dx.doi.org/10.14236/ewic/ICS2018.
Intercomparison of an Aerosol Chemical Speciation Monitor (ACSM) with ambient fine aerosol measurements in downtown Atlanta, Georgia
Currently, there are a limited number of field studies that evaluate the
long-term performance of the Aerodyne Aerosol Chemical Speciation Monitor
(ACSM) against established monitoring networks. In this study, we present
seasonal intercomparisons of the ACSM with collocated fine aerosol
(PM<sub>2.5</sub>) measurements at the Southeastern Aerosol Research and
Characterization (SEARCH) Jefferson Street (JST) site near downtown Atlanta,
GA, during 2011–2012. Intercomparison of two collocated ACSMs resulted in
strong correlations (<i>r</i><sup>2</sup> > 0.8) for all chemical species,
except chloride (<i>r</i><sup>2</sup> = 0.21) indicating that ACSM instruments are
capable of stable and reproducible operation. In general, speciated ACSM mass
concentrations correlate well (<i>r</i><sup>2</sup> > 0.7) with the
filter-adjusted continuous measurements from JST, although the correlation
for nitrate is weaker (<i>r</i><sup>2</sup> = 0.55) in summer. Correlations of the ACSM
NR-PM<sub>1</sub> (non-refractory particulate matter with aerodynamic diameter
less than or equal to 1 μm) plus elemental carbon (EC) with tapered element oscillating microbalance (TEOM) PM<sub>2.5</sub> and Federal Reference Method (FRM) PM<sub>1</sub> mass are strong
with <i>r</i><sup>2</sup> > 0.7 and <i>r</i><sup>2</sup> > 0.8,
respectively. Discrepancies might be attributed to evaporative losses of
semi-volatile species from the filter measurements used to adjust the
collocated continuous measurements. This suggests that adjusting the ambient
aerosol continuous measurements with results from filter analysis introduced
additional bias to the measurements. We also recommend to calibrate the
ambient aerosol monitoring instruments using aerosol standards rather than
gas-phase standards. The fitting approach for ACSM relative ionization for
sulfate was shown to improve the comparisons between ACSM and collocated
measurements in the absence of calibrated values, suggesting the importance of
adding sulfate calibration into the ACSM calibration routine
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