Internet Electronic Journal of Molecular Design
Internet Electron J Mol Des
Internet Electronic Journal of Molecular Design is an electronic journal that publishes original contributions regarding all aspects of computer-assisted molecular design applications in chemistry, biochemistry, biology, chemical and pharmaceutical industry, including:; Computer-aided organic synthesis; Chemical structure and reactivity investigated with molecular mechanics, quantum chemistry, and molecular dynamics methods; Definition, calculation and evaluation of novel structural descriptors; Chemical database searching, clustering, similarity and diversity measure; Prediction of physico-chemical properties with Quantitative Structure-Property Relationships (QSPR); Quantitative Structure-Activity Relationships (QSAR) models for biological activity, toxicity, mutagenicity, and carcinogenicity; Prediction of chromatographic retention parameters and design of stationary phases for chromatography; Modeling of bioorganic compounds, such as proteins, enzymes, and nucleic acids; New algorithms for modeling chemical and biochemical phenomena, such as global optimization methods, simulated annealing, neural networks, genetic algorithms, ant colony algorithm; Design of special materials, catalysts, high energy compounds, polymers, molecular machines.
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