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This research project aims at supporting workers in the mining and construction industries and older adults at home, in monitoring the risks of their daily work or living situation. A goal is to create awareness in the individual about risks and how to decrease risks. Methods and knowledge-based applications are developed, which synthesise knowledge about the user, the user's activities, the environment...
Dichotomin B shows cell growth inhibitory activities against p-388 lymphocytic leukemia cells. However, its spatial conformation and the primary factors affecting its activity are not very clear. Here we optimize the primary structure of dichotomin B at the DFT (density functional theory) with B3LYP parameterization, HF (Hartree-Fock) and ONIOM (our own N- layered integrated molecular orbital and...
The quantitative structure-activity relationship (QSAR) was performed on the phloroglucinol derivatives, a kind of anti-tumor agents, to predict their biological activities through their molecular features and properties. Using genetic algorithm (GA) as the statistical method, a robust model with R2 = 0.9504, q2 = 0.9096, was achieved, which could explain more than 90% of the variance of data. Molecular...
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