AI Article Synopsis
Article Abstract
To address the problems of instrumental imperfection and time-consuming experimental setup in electron spin resonance (ESR), we present ESR-POISE, a user-friendly software package for fully automated and fast on-the-fly optimisation and acquisition of ESR experiments. This open-source package interfaces with Bruker's Xepr software and allows scientists to run user-defined optimisations.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d2cc02742a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A systematic review on executive functions in female adolescents with eating disorders: Implications on daily life and relevance to rehabilitation.
J Child Adolesc Ment Health
January 2025
Department of Occupational Therapy, University of Haifa, Haifa, Israel.
Eating Disorders (ED) are prevalent in female adolescents and have far-reaching effects on daily participation and quality of life (QoL). Daily participation highly depends on Executive Functions (EF). Existing knowledge about EF in ED, as expressed in real life, is not fully documented or clear.
View Article and Find Full Text PDFAdvancing road safety strategy development: A data-driven multi-objective optimisation integrated approach.
Heliyon
July 2024
School of Engineering, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom.
Road traffic accidents pose a significant global health concern, with an alarming 1.19 million fatalities reported in 2021. Traditionally, strategies to address this challenge have relied on expert input and subjective evaluations.
View Article and Find Full Text PDFActive learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease.
Digit Discov
January 2025
School of Natural and Environmental Sciences, Newcastle University Newcastle Upon Tyne NE1 7RU UK
FEgrow is an open-source software package for building congeneric series of compounds in protein binding pockets. For a given ligand core and receptor structure, it employs hybrid machine learning/molecular mechanics potential energy functions to optimise the bioactive conformers of supplied linkers and functional groups. Here, we introduce significant new functionality to automate, parallelise and accelerate the building and scoring of compound suggestions, such that it can be used for automated design.
View Article and Find Full Text PDFAnalysis of the haemodynamic changes caused by surgical and transcatheter aortic valve replacements by means fluid-structure interaction simulations.
Comput Biol Med
January 2025
UCL Mechanical Engineering, University College London, UK; Ri.MED Foundation, Palermo, Italy; University of Palermo, Department of Engineering, Palermo, Italy. Electronic address:
Aortic valve replacements, both surgical and transcatheter, are nowadays widely employed treatments. Although clinically effective, these procedures are correlated with potentially severe clinical complications which can be associated with the non-physiological haemodynamics that they establish. In this work, the fluid dynamics changes produced by surgical and transcatheter aortic valve replacements are analysed and compared with an ideal healthy native valve configuration, employing advanced fluid-structure interaction (FSI) simulations.
View Article and Find Full Text PDFOptimised Workflows for Profiling the Metabolic Fluxes in Suspension vs. Adherent Cancer Cells via Seahorse Technology.
Int J Mol Sci
December 2024
Laboratory of Preclinical and Translational Research, Centro di Riferimento Oncologico della Basilicata (IRCCS-CROB), Rionero in Vulture, 85028 Potenza, Italy.
Oxidative phosphorylation and glycolysis are the main ATP-generating pathways in cell metabolism. The balance between these two pathways is frequently altered to carry out cell-specific activities in response to stimuli involving activation, proliferation, or differentiation. Despite being a useful tool for researching metabolic profiles in real time in relatively small numbers of cancer cells, the main Agilent Seahorse XF Pro Analyzer (Agilent Technologies, Santa Clara, CA, USA) guideline is currently not fully detailed in the distinction between suspensions vs.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!