The International Natural Product Sciences Taskforce (INPST) and the power of Twitter networking exemplified through #INPST hashtag analysis

Background: The development of digital technologies and the evolution of open innovation approaches have enabled the creation of diverse virtual organizations and enterprises coordinating their activities primarily online. The open innovation platform titled "International Natural Product Sciences Taskforce" (INPST) was established in 2018, to bring together in collaborative environment individuals and organizations interested in natural product scientific research, and to empower their interactions by using digital communication tools. Methods: In this work, we present a general overview of INPST activities and showcase the specific use of Twitter as a powerful networking tool that was used to host a one-week "2021 INPST Twitter Networking Event" (spanning from 31st May 2021 to 6th June 2021) based on the application of the Twitter hashtag #INPST. Results and Conclusion: The use of this hashtag during the networking event period was analyzed with Symplur Signals (https://www.symplur.com/), revealing a total of 6,036 tweets, shared by 686 users, which generated a total of 65,004,773 impressions (views of the respective tweets). This networking event's achieved high visibility and participation rate showcases a convincing example of how this social media platform can be used as a highly effective tool to host virtual Twitter-based international biomedical research events

Comparative study of old and new versions of treatment planning system using dose volume histogram indices of clinical plans

Recently, Eclipse treatment planning system (TPS) version 8.8 was upgraded to the latest version 13.6. It is customary that the vendor gives training on how to upgrade the existing software to the new version. However, the customer is provided less inner details about changes in the new software version. According to manufacturer, accuracy of point dose calculations and irregular treatment planning is better in the new version (13.6) compared to the old version (8.8). Furthermore, the new version uses voxel-based calculations while the earlier version used point dose calculations. Major difference in intensity-modulated radiation therapy (IMRT) plans was observed between the two versions after re-optimization and re-calculations. However, minor difference was observed for IMRT cases after performing only re-calculations. It is recommended TPS quality assurance to be performed after any major upgrade of software. This can be done by performing dose calculation comparisons in TPS. To assess the difference between the versions, 25 clinical cases from the old version were compared keeping all the patient data intact including the monitor units and comparing the differences in dose calculations using dose volume histogram (DVH) analysis. Along with DVH analysis, uniformity index, conformity index, homogeneity index, and dose spillage index were also compared for both versions. The results of comparative study are presented in this paper

Simulating the reactions of CO2 in aqueous monoethanolamine solution by Reaction Ensemble Monte Carlo using the Continuous Fractional Component method

Molecular simulations were used to compute the equilibrium concentrations of the different species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were performed in the Reaction Ensemble using the continuous fractional component Monte Carlo method at temperatures of 293, 333, and 353 K. The resulting computed equilibrium concentrations are in excellent agreement with experimental data. The effect of different reaction pathways was investigated. For a complete understanding of the equilibrium speciation, it is essential to take all elementary reactions into account because considering only the overall reaction of CO2 with MEA is insufficient. The effects of electrostatics and intermolecular van der Waals interactions were also studied, clearly showing that solvation of reactants and products is essential for the reaction. The Reaction Ensemble Monte Carlo using the continuous fractional component method opens the possibility of investigating the effects of the solvent on CO2 chemisorption by eliminating the need to study different reaction pathways and concentrate only on the thermodynamics of the system

Efficient Functionalization of Oxide-Free Silicon(111) Surfaces: Thiol–yne versus Thiol–ene Click Chemistry

Thiol-yne click (TYC) chemistry was utilized as a copper-free click reaction for the modification of alkyne-terminated monolayers on oxide-free Si(111) surfaces, and the results were compared with the analogous thiol–ene click (TEC) chemistry. A wide range of thiols such as 9-fluorenylmethoxy-carbonyl cysteine, thio-β-d-glucose tetraacetate, thioacetic acid, thioglycerol, thioglycolic acid, and 1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-perfluorodecanethiol was immobilized using TYC under photochemical conditions, and all modified surfaces were characterized by static water contact angle measurements, X-ray photoelectron spectroscopy (including a simulation thereof by density functional calculations), and infrared absorption reflection spectroscopy. Surface-bound TYC proceeds with an efficiency of up to 1.5 thiols per alkyne group. This high surface coverage proceeds without oxidizing the Si surface. TYC yielded consistently higher surface coverages than TEC, due to double addition of thiols to alkyne-terminated monolayers. This also allows for the sequential and highly efficient attachment of two different thiols onto an alkyne-terminated monolayer