Computational Chemistry and Bioinformatics Research CORE (CCBRC)

https://egrove.olemiss.edu/pharm_annual_posters_2024/1001/thumbnail.jp

Size-Tailored Physicochemical Properties of Monodisperse Polystyrene Nanoparticles and the Nanocomposites Made Thereof

The latex monodisperse polystyrene (PS) colloids are important for different advanced applications (e.g. in coating, biotechnology etc.). However, the size dependency of their structural properties that impacts the characteristics of the nanocomposites composed thereof is largely unknown. Here, monodisperse PS nanoparticles (MPNPs) are synthesized via emulsion polymerization in five sizes (50, 150, 300, 350, and 450 nm). The size of the PS MPNPs is tailored by controlling the reaction time, temperature, and amount of surfactant and initiator. The correlation between the particle size and structural properties of the PS MPNPs is established by different thermomechanical and optical characterizations. The smaller particles (50 and 150 nm) show a lower glass transition (Tg) and thermal decomposition temperature and a lower Raman peak intensity. Yet, they trigger a higher IR absorption, thanks to a larger surface area. When incorporated in a polyvinyl alcohol (PVA) matrix, the smaller particles impart the resulting nanocomposite a higher tensile strength, and elastic and storage moduli. Whereas, they decline the elongation and loss factor. The very few examples of the MPNPs incorporated polymeric nanocomposites have been unstudied from this perspective. Thus, these tangible knowledge can profit scalable production of this kind of nanocomposite materials for different applications in a cost/energy efficient manner.Peer reviewe

Large expert-curated database for benchmarking document similarity detection in biomedical literature search

Document recommendation systems for locating relevant literature have mostly relied on methods developed a decade ago. This is largely due to the lack of a large offline gold-standard benchmark of relevant documents that cover a variety of research fields such that newly developed literature search techniques can be compared, improved and translated into practice. To overcome this bottleneck, we have established the RElevant LIterature SearcH consortium consisting of more than 1500 scientists from 84 countries, who have collectively annotated the relevance of over 180 000 PubMed-listed articles with regard to their respective seed (input) article/s. The majority of annotations were contributed by highly experienced, original authors of the seed articles. The collected data cover 76% of all unique PubMed Medical Subject Headings descriptors. No systematic biases were observed across different experience levels, research fields or time spent on annotations. More importantly, annotations of the same document pairs contributed by different scientists were highly concordant. We further show that the three representative baseline methods used to generate recommended articles for evaluation (Okapi Best Matching 25, Term Frequency-Inverse Document Frequency and PubMed Related Articles) had similar overall performances. Additionally, we found that these methods each tend to produce distinct collections of recommended articles, suggesting that a hybrid method may be required to completely capture all relevant articles. The established database server located at https://relishdb.ict.griffith.edu.au is freely available for the downloading of annotation data and the blind testing of new methods. We expect that this benchmark will be useful for stimulating the development of new powerful techniques for title and title/abstract-based search engines for relevant articles in biomedical research.Peer reviewe