Cationic gemini Surfactants based on tartaric acid: Synthesis, aggregation, monolayer behaviour, and interaction with DNA

Contains fulltext : 13999.pdf (publisher's version ) (Open Access

Representation of Molecules and Molecular Systems in Data Analysis and Modeling

Contains fulltext : 72267.pdf (author's version ) (Open Access)RU Radboud Universiteit Nijmegen, 2 april 2008Promotores : Buydens, L.M.C., Murray-Rust, P. Co-promotor : Wehrens, Ro

On the use of 1H and 13C 1D NMR spectra as QSPR descriptors

Contains fulltext : 35596.pdf (publisher's version ) (Closed access

Chemical Markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators

Contains fulltext : 60101.pdf (publisher's version ) (Closed access)Examples of the use of the RSS 1.0 (RDF Site Summary) specification together with CML (Chemical Markup Language) to create a metadata based alerting service termed CMLRSS for molecular content are presented. CMLRSS can be viewed either using generic software or with modular opensource chemical viewers and editors enhanced with CMLRSS modules. We discuss the more automated use of CMLRSS as a component of a World Wide Molecular Matrix of semantically rich chemical information

Method for the computational comparison of crystal structures

Contains fulltext : 32738.pdf (publisher's version ) (Closed access

Investigating the Molecular Processes behind the Cell-Specific Toxicity Response to Titanium Dioxide Nanobelts

Some engineered nanomaterials incite toxicological effects, but the underlying molecular processes are understudied. The varied physicochemical properties cause different initial molecular interactions, complicating toxicological predictions. Gene expression data allow us to study the responses of genes and biological processes. Overrepresentation analysis identifies enriched biological processes using the experimental data but prompts broad results instead of detailed toxicological processes. We demonstrate a targeted filtering approach to compare public gene expression data for low and high exposure on three cell lines to titanium dioxide nanobelts. Our workflow finds cell and concentration-specific changes in affected pathways linked to four Gene Ontology terms (apoptosis, inflammation, DNA damage, and oxidative stress) to select pathways with a clear toxicity focus. We saw more differentially expressed genes at higher exposure, but our analysis identifies clear differences between the cell lines in affected processes. Colorectal adenocarcinoma cells showed resilience to both concentrations. Small airway epithelial cells displayed a cytotoxic response to the high concentration, but not as strongly as monocytic-like cells. The pathway-gene networks highlighted the gene overlap between altered toxicity-related pathways. The automated workflow is flexible and can focus on other biological processes by selecting other GO terms