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Book The 10th Electronic Computational Chemistry Conference

Assessment and assurance of conformity with regulation documents assumes significant cost in modern economies. Demonstration of compliance with security standards involves providing evidence that the standards’ security criteria are met in full substantiating appropriate decision. Nevertheless despite its importance such type of activity haven't been addressed adequately by the available soluti...

An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformationa...

Fullerene (C60) is enhanced with pyrrolidine group to produce fulleropyrrolidine which is considered as one of the most important derivatives of fullerene. Fulleropyrrolidine is further modified in order to enhance its solubility which in turn could enhance its biological applications. Accordingly this work is dedicated to modify fulleropyrrolidine carbodithioic acid as NO2 group introduced at ...

Regulation for nanomaterials is urgently needed, and the drive to adopt an intelligent testing strategy is evident. Such a strategy will not only provide economic benefits but will also reduce moral and ethical concerns arising from animal testing. For regulatory purposes, such an approach is promoted by REACH, particularly the use of quantitative structure-activity relationships [(Q)SAR] as a ...

Photo-generated transient species, such as the carbonate radical and triplet excited state natural organic matter, mediate the oxidation of pollutants in various sunlit or artificially irradiated systems. In this work, one-electron oxidation potentials for 70 nitrogen-containing compounds were computed, and literature data were used to develop quantitative structure-activity relationships (QSAR...

A quantitative structure-activity relationship model for Morita-Baylis-Hillman adducts with leishmanicidal activities was developed which correlates molecular orbital energy and dipole with percentage in the promastigote stage.

The results of the quantitative structure-property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented. The QSPR models for each of the scales are constructed using only theoretical descriptors. The high quality of the models (32 of the 45 give R2 > 0.90, only two have R2 < 0.82) enables direct calculation of predicted values for ...

New 2,4-disubstituted 1,5-benzodiazepine derivatives containing different functional groups have been synthesized and screened for their antibacterial activity. The 2,4-disubstituted 1,5benzodiazepine derivatives were synthesized by reacting substituted chalcones synthesized using aldol condensation with o-phenylenediamine. QSAR studies of synthesized derivatives were performed. QSAR equation s...