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Progresses in Computational Chemistry Research
source:State Key Laboratory of Phytochemistry and Plant Resources in West China     author:     2011-06-09

 At present, natural product chemistry study has confronted with predicament, that is, the stereochemistry research. The three-dimensional structure of some compounds can not be effectively identified due to small quantity obtained in experiments, complex structure or other reasons. At the same time, it is found that biogenetic route for new compounds, which also became hot concerns of organic synthesis and theoretical chemists, is quite difficult to be solved. Both of these related to theoretical chemistry. Through years of research, Professor ZHU Huajie, with his team, formed their own unique research style in interdisciplinary area and made remarkable achievements.

Combined with the development of supercomputers, they carried out in-depth discussion about these two separated but interrelated researches. In the research of three-dimensional structure of complex natural products, they constructed novel calculation method on the basis of quantum chemistry calculation. For example, they established biogenetic way for some natural products through calculating the conversion energetics (transition state barriers) among different products. As well, they have synthesized bioactive molecules including the compounds that can protect central nerve cells and thus got related patent and published a PCT patent.

Through years of efforts, the research team has published high-level research papers on Chem. Eur. J.; J. Org. Chem. and Org. Lett., Eur. J. Org. Chem. etc. The published book, "Modern Organic Stereochemistry" (Science Press) has selected as one of series textbooks for graduates use in creative educations.

 The compound structure for molecular identification of the absolute configuration

 Chemistry calulations of simulated transition state of the chemical reaction

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