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。
To find unknown protein-coding genes, annotation pipelines use a combination of ab initio gene prediction and similarity to experimentally confirmed genes or proteins.
为了找出编码蛋白质的基因，注释流程结合了“从头开始的基因预测方法”和“与已知基因相似性比较”这两种方法。
How to change a string delimiter in Ab Initio?
如何改变从头字符串分隔符？
With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.
在这样的体系里面，可以进行一个短的从头算来进行分子动力学模拟，或许可以达到100ps。
With such a system one can run short ab initio molecular dynamics simulations for perhaps up to 100 ps.
在这样的体系里面，可以进行一个短的从头算来进行分子动力学模拟，或许可以达到100ps。
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