Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films

Parylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results are consistent with a polymer film scaling growth mechanism and contribute to the description of the dynamic growth of the parylene C polymer

Two-dimensional NMR lineshape analysis

NMR titration experiments are a rich source of structural, mechanistic, thermodynamic and kinetic information on biomolecular interactions, which can be extracted through the quantitative analysis of resonance lineshapes. However, applications of such analyses are frequently limited by peak overlap inherent to complex biomolecular systems. Moreover, systematic errors may arise due to the analysis of two-dimensional data using theoretical frameworks developed for one-dimensional experiments. Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). We expect the approach, which we demonstrate for a variety of protein-protein and protein-ligand interactions, to be particularly useful in providing information on multi-step or multi-component interactions

Dunno if you've any plans for the future: medical student indirect questioning in simulated oncology interviews

<p>Abstract</p> <p>Background</p> <p>This exploratory study investigated the motives of medical students (N = 63) for using indirect questions of the type <it>I don't know if </it>[you have already heard about chemotherapies], <it>I don't know how </it>[you are], or <it>I don't know what </it>[you do for a living] in simulated patient interviews during a communication skills course.</p> <p>Methods</p> <p><it>I don't know </it>questions (IDK-Qs) were observed during the initial evaluation of students' communication skills; they were systematically identified through video screening and subjected to a qualitative content and discourse analysis considering their context, their content, their intent and their effect on the simulated patients. To evaluate the specificity of medical students' IDK-Qs, the data were compared with a data set of oncologists (N = 31) conducting simulated patient interviews in the context of a Communication Skills Training (CST).</p> <p>Results</p> <p>During the interviews, 41.3% of the students asked 1-6 IDK-Qs. The IDK-Qs were attributed to three content categories: medical/treatment questions (N = 24); lifestyle/psychosocial questions (N = 18); and "inviting questions" questions (N = 11). Most of the IDK-Qs had an exploratory function (46/53), with simulated patients providing detailed responses or asking for more information (36/53). IDK-Qs were rare in the oncologist sample compared to the student sample (5 vs. 53 occurrences).</p> <p>Conclusions</p> <p>IDK-Qs showed a question design difference between medical students and oncologists in simulated patient interviews. Among other reasons for this difference, the possible function of IDK-Qs as a protective linguistic strategy and marker for psychological discomfort is discussed.</p

How global is the global biodiversity information facility?

There is a concerted global effort to digitize biodiversity occurrence data from herbarium and museum collections that together offer an unparalleled archive of life on Earth over the past few centuries. The Global Biodiversity Information Facility provides the largest single gateway to these data. Since 2004 it has provided a single point of access to specimen data from databases of biological surveys and collections. Biologists now have rapid access to more than 120 million observations, for use in many biological analyses. We investigate the quality and coverage of data digitally available, from the perspective of a biologist seeking distribution data for spatial analysis on a global scale. We present an example of automatic verification of geographic data using distributions from the International Legume Database and Information Service to test empirically, issues of geographic coverage and accuracy. There are over 1/2 million records covering 31% of all Legume species, and 84% of these records pass geographic validation. These data are not yet a global biodiversity resource for all species, or all countries. A user will encounter many biases and gaps in these data which should be understood before data are used or analyzed. The data are notably deficient in many of the world's biodiversity hotspots. The deficiencies in data coverage can be resolved by an increased application of resources to digitize and publish data throughout these most diverse regions. But in the push to provide ever more data online, we should not forget that consistent data quality is of paramount importance if the data are to be useful in capturing a meaningful picture of life on Earth