The theoretical predictions of endpoints related to nanomaterials are attractive and moreefficient alternatives for their experimental determinations. Such type of calculations for the "usual"substances (i.e. non nanomaterials) ...

The activity of steroids on membranes was studied in relation to their ordering, rigidifying, condensing and/or raft promoting ability. The structures of 82 steroids were modeled by a semi-empirical procedure (AM1) and 245 ...

In advanced water treatment processes, the degradation efficiency of contaminants depends on the reactivity of the hydroxyl radical toward a target micropollutant. The present study predicts the hydroxyl radical rate ...

A digital image processing and analysis method has been developed to classify shape and evaluate size and morphology parameters of corrosion pits. This method seems to be effective to analyze surfaces with low or high ...

Quantitative structure–property relationships (QSPRs) were applied to the aminograms obtained by HPLC in our laboratories for Torrontés and Merlot wines. Dragon theoretical descriptors were derived for a set of optimized ...

The design of QSAR/QSPR models is a challenging problem, where the selection of the most relevant descriptors constitutes a key step of the process. Several feature selection methods that address this step are concentrated ...

The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity ...