The ab initio prediction of protein structure is to solve a global optimization problem per se, in which the first step is to build a mathematical model.
利用氨基酸序列预测蛋白质结构可以归结为一个复杂系统的全局优化问题，建立一个合理的预测模型是关键性的第一步。
Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.
利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。
We report the Young's modulus of a series single-wall carbon nanotubes (armchair type and zigzag type) and BN zigzag type nanotubes on the basis of ab initio theory.
基于第一性原理计算了一系列单壁碳纳米管(椅型、锯齿型)和氮化硼锯齿型纳米管的杨氏模量。
应用推荐