Sixiang Wen

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Based on the quantitative structure-activity relationships (QSARs) models developed by artificial neural networks (ANNs), genetic algorithm (GA) was used in the variable-selection approach with molecule descriptors and helped to improve the back-propagation training algorithm as well. The cross validation techniques of leave-one-out investigated the(More)
Ferrochelatase catalyzes the insertion of ferrous iron into protoporphyrin IX, the terminal step in heme biosynthesis. Some disputes in its mechanism remain unsolved, especially for human ferrochelatase. In this paper, high-level quantum mechanical/molecular mechanics (QM/MM) and free-energy studies were performed to address these controversial issues(More)
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