DFT and ONIOM Simulation of 1,3-Butadiene Polymerization Catalyzed by Neodymium-Based Ziegler-Natta System.

Using modern methods of quantum chemistry, a theoretical substantiation of the high -stereospecificity of 1,3-butadiene polymerization catalyzed by the neodymium-based Ziegler-Natta system was carried out. For DFT and ONIOM simulation, the most -stereospecific active site of the catalytic system was used. By analyzing the total energy, as well as the enthalpy and Gibbs free energy of the simulated catalytically active centers, it was found that the coordination of 1,3-butadiene in the -form was more favorable than in the -form by 11 kJ/mol.

Sentiment analysis of vegan related tweets using mutual information for feature selection.

Nowadays, people get increasingly attached to social media to connect with other people, to study, and to work. The presented article uses Twitter posts to better understand public opinion regarding the vegan (plant-based) diet that has traditionally been portrayed negatively on social media. However, in recent years, studies on health benefits, COVID-19, and global warming have increased the awareness of plant-based diets.

Reaching for upper bound ROUGE score of extractive summarization methods.

The extractive text summarization (ETS) method for finding the salient information from a text automatically uses the exact sentences from the source text. In this article, we answer the question of what quality of a summary we can achieve with ETS methods? To maximize the ROUGE-1 score, we used five approaches: (1) adapted reduced variable neighborhood search (RVNS), (2) Greedy algorithm, (3) VNS initialized by Greedy algorithm results, (4) genetic algorithm, and (5) genetic algorithm initialized by the Greedy algorithm results. Furthermore, we ran experiments on articles from the arXive dataset.

Innovative payer engagement strategies: will the convergence lead to better value creation in personalized medicine?

Background: As reimbursement authorities are gaining greater power to influence the prescription behavior of physicians, it remains critical for life science companies focusing on personalized medicine to develop "tailor-made" payer engagement strategies to secure reimbursement and assure timely patient access to their innovative products. Depending on the types of such engagement, pharmaceutical and diagnostic companies may benefit by obtaining access to medical and pharmacy claims data, getting invaluable upfront inputs on evidence requirements and clinical trial design, and strengthening trust by payers, therefore avoiding uncertainties with regards to pricing, reimbursement, and research and development reinvestment. This article aims to study the evolving trend of partnering among two interdependent, yet confronting, stakeholder groups-payers and producers-as well as to identify the most promising payer engagement strategies based on cocreation of value introduced by life science companies in the past few years.

Assessing value of innovative molecular diagnostic tests in the concept of predictive, preventive, and personalized medicine.

Molecular diagnostic tests drive the scientific and technological uplift in the field of predictive, preventive, and personalized medicine offering invaluable clinical and socioeconomic benefits to the key stakeholders. Although the results of diagnostic tests are immensely influential, molecular diagnostic tests (MDx) are still grudgingly reimbursed by payers and amount for less than 5 % of the overall healthcare costs. This paper aims at defining the value of molecular diagnostic test and outlining the most important components of "value" from miscellaneous assessment frameworks, which go beyond accuracy and feasibility and impact the clinical adoption, informing healthcare resource allocation decisions.