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Method and the system which construct the optimum model of 3 dimensional molecular structure
Method and the system which construct the optimum model of 3 dimensional molecular structure
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机译:三维分子结构优化模型的构建方法和系统
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摘要
The present invention relates to a method to build 3-dimensional models of molecular structures corresponding to the lowest value of the potential energy function from knowledge of their chemical structures. The system uses Mutually Orthogonal Latin Squares to search through conformational space to obtain the best conformation. The system may also be used to obtain the optimum of any function, and not only those related to biomolecular structure.
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