2,022 research outputs found
Towards Automated Benchmarking of Atomistic Forcefields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive
Atomistic molecular simulations are a powerful way to make quantitative
predictions, but the accuracy of these predictions depends entirely on the
quality of the forcefield employed. While experimental measurements of
fundamental physical properties offer a straightforward approach for evaluating
forcefield quality, the bulk of this information has been tied up in formats
that are not machine-readable. Compiling benchmark datasets of physical
properties from non-machine-readable sources require substantial human effort
and is prone to accumulation of human errors, hindering the development of
reproducible benchmarks of forcefield accuracy. Here, we examine the
feasibility of benchmarking atomistic forcefields against the NIST ThermoML
data archive of physicochemical measurements, which aggregates thousands of
experimental measurements in a portable, machine-readable, self-annotating
format. As a proof of concept, we present a detailed benchmark of the
generalized Amber small molecule forcefield (GAFF) using the AM1-BCC charge
model against measurements (specifically bulk liquid densities and static
dielectric constants at ambient pressure) automatically extracted from the
archive, and discuss the extent of available data. The results of this
benchmark highlight a general problem with fixed-charge forcefields in the
representation low dielectric environments such as those seen in binding
cavities or biological membranes
A double dissociation between anterior and posterior superior temporal gyrus for processing audiovisual speech demonstrated by electrocorticography
Human speech can be comprehended using only auditory information from the talker's voice. However, comprehension is improved if the talker's face is visible, especially if the auditory information is degraded as occurs in noisy environments or with hearing loss. We explored the neural substrates of audiovisual speech perception using electrocorticography, direct recording of neural activity using electrodes implanted on the cortical surface. We observed a double dissociation in the responses to audiovisual speech with clear and noisy auditory component within the superior temporal gyrus (STG), a region long known to be important for speech perception. Anterior STG showed greater neural activity to audiovisual speech with clear auditory component, whereas posterior STG showed similar or greater neural activity to audiovisual speech in which the speech was replaced with speech-like noise. A distinct border between the two response patterns was observed, demarcated by a landmark corresponding to the posterior margin of Heschl's gyrus. To further investigate the computational roles of both regions, we considered Bayesian models of multisensory integration, which predict that combining the independent sources of information available from different modalities should reduce variability in the neural responses. We tested this prediction by measuring the variability of the neural responses to single audiovisual words. Posterior STG showed smaller variability than anterior STG during presentation of audiovisual speech with noisy auditory component. Taken together, these results suggest that posterior STG but not anterior STG is important for multisensory integration of noisy auditory and visual speech
Virtue and austerity
Virtue ethics is often proposed as a third way in health-care ethics, that while consequentialism and deontology focus on action guidelines, virtue focuses on character; all three aim to help agents discern morally right action although virtue seems to have least to contribute to political issues, such as austerity. I claim: (1) This is a bad way to characterize virtue ethics. The 20th century renaissance of virtue ethics was first proposed as a response to the difficulty of making sense of âmoral rightnessâ outside a religious context. For Aristotle the right action is that which is practically best; that means best for the agent in order to live a flourishing life.There are no moral considerations besides this. (2) Properly characterized, virtue ethics can contribute to discussion of austerity.
A criticism of virtue ethics is that fixed characteristics seem a bad idea in ever-changing environments; perhaps we should be generous in prosperity, selfish in austerity. Furthermore, empirical evidence suggests that people indeed do change with their environment. However, I argue that
virtues concern fixed values not fixed behaviour; the values underlying virtue allow for different behaviour in different circumstances: in austerity, virtues still give the agent the best chance of flourishing. Two questions
arise. (a) In austere environments might not injustice help an individual flourish by, say, obtaining material goods? No, because unjust acts undermine the type of society the agent needs for flourishing. (b) What good is virtue to those lacking the other means to flourish? The notion of degrees of flourishing shows that most people would benefit
somewhat from virtue. However, in extreme circumstances virtue might harm rather than benefit the agent: such circumstances are to be avoided; virtue ethics thus has a political agenda to enable flourishing.
This requires justice, a fortiori when in austerity
Coherent Error Suppression in Multi-Qubit Entangling Gates
We demonstrate a simple pulse shaping technique designed to improve the
fidelity of spin-dependent force operations commonly used to implement
entangling gates in trapped-ion systems. This extension of the
M{\o}lmer-S{\o}rensen gate can theoretically suppress the effects of certain
frequency and timing errors to any desired order and is demonstrated through
Walsh modulation of a two-qubit entangling gate on trapped atomic ions. The
technique is applicable to any system of qubits coupled through collective
harmonic oscillator modes
Variability of Pennsylvanian-Permian Carbonate Associations and Implications for NW Pangea Palaeogeography, East-Central British Columbia, Canada
Different stages of Pennsylvanian-Permian carbonate sedimentation in east-central British Columbia record a complex history of changing environments influenced by evolving palaeogeography and climate. Newly recognized tectonically controlled features affected the distribution and variability of carbonate associations, providing new interpretations for this portion of the west coast of Pangea. Both a heterozoan (cool water) and photozoan (warm-water) association were identified on either side of a palaeogeographic high here informally termed âTipinahokan Peninsulaâ. Cool water carbonates were located outboard, or to the west of this high, an area influenced by upwelling waters. Inboard of this high, a warm, protected sea developed, here termed âKisosowin Seaâ. This configuration and palaeolatitude is similar to that of Baja California, Mexico and the Sea of CortĂŠz, providing a good modern analog for these deposits where warm water carbonates grow at latitudes otherwise dominated by cool water deposits. The warm sea provided a place for a photozoan association to develop during the Permian when the low latitude NW coast of Pangea was dominated by cool water carbonates
Sharing patient information between professionals: confidentiality and ethics
The document attached has been archived with permission from the editor of the Medical Journal of Australia. An external link to the publisherâs copy is included.Careful consideration of the ethical implications is required before patient information should be shared without the patient's knowledge. Routine and apparently uncontroversial releases of information can be perceived as problematic by patients. The ethics of such "ordinary" breaches of confidence can be explored by considering the patient's autonomy, the patient's best interests, and the public interest in preserving or breaching confidentiality. Patient autonomy can be supported and ethical problems may be avoided when patients are given as much information as possible about foreseeable information disclosures.Annette J Braunack-Mayer and Ea C Mulliga
The role of brand loyalty and social media in e-commerce interfaces: survey results and implications for user interfaces
This paper explores the role of brand loyalty and social media in e-commerce interfaces. A survey consisting of 118 respondents was contacted to address the questions relating to online shopping and brand loyalty. Link between the frequency of access and time spent on an e-commerce user interface, and brand loyalty, gender and age profile differences, and the role of social media to branding and on-line shopping was analyzed. It was found that online loyalty differs from offline loyalty and loyalty also differed across genders, showing men were more loyal than women when shopping online. Information shared about products on social media by friends and family played an important role in purchase decision making. Website interface and ease of navigation were also key aspects for online shopping. The research concluded with recommendations to create multimodal websites which are more interactive and targeted so customer experience is enhanced and loyalty is achieved through the use of interactivity and social media
The problem of mutually unbiased bases in dimension 6
We outline a discretization approach to determine the
maximal number of mutually unbiased bases in dimension 6. We
describe the basic ideas and introduce the most important definitions
to tackle this famous open problem which has been open for
the last 10 years. Some preliminary results are also listed
Reverse evolution of armor plates in the threespine stickleback.
Faced with sudden environmental changes, animals must either adapt to novel environments or go extinct. Thus, study of the mechanisms underlying rapid adaptation is crucial not only for the understanding of natural evolutionary processes but also for the understanding of human-induced evolutionary change, which is an increasingly important problem [1-8]. In the present study, we demonstrate that the frequency of completely plated threespine stickleback fish (Gasterosteus aculeatus) has increased in an urban freshwater lake (Lake Washington, Seattle, Washington) within the last 40 years. This is a dramatic example of "reverse evolution,"[9] because the general evolutionary trajectory is toward armor-plate reduction in freshwater sticklebacks [10]. On the basis of our genetic studies and simulations, we propose that the most likely cause of reverse evolution is increased selection for the completely plated morph, which we suggest could result from higher levels of trout predation after a sudden increase in water transparency during the early 1970s. Rapid evolution was facilitated by the existence of standing allelic variation in Ectodysplasin (Eda), the gene that underlies the major plate-morph locus [11]. The Lake Washington stickleback thus provides a novel example of reverse evolution, which is probably caused by a change in allele frequency at the major plate locus in response to a changing predation regime
Treating patients as persons : a capabilities approach to support delivery of person-centered care
Peer reviewedPublisher PD
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