Parallel synthesis method of the electronic structures for proteins/nucleic acids and the development of the analytic system of their structures and functions

在这项工作中，一些新的改进伸长率的方法将被提出。与传统的伸长率计算相比，伸长率计算效率高，精度高。对于准一维系统，延伸CPU时间表现为线性或亚线性缩放。并行计算在我们的系统中也取得了成功。在伸长法中，我们在得到起始团簇的电子结构后，将规范分子轨道定位为区域定域分子轨道，通过在起始团簇上逐级添加单体单元，可以构建任意聚合物链。通过这种方式，理论上任何随机聚合物都可以用并行cpu的延伸法合成。从我们的出版物中可以看到，与传统方法相比，伸长率方法可以在总能量上复制非常高的精度，并且节省了大量CPU时间。模型体系包括非键水链、弱键体系（聚乙烯）和极离域聚合物（聚乙炔）。可以看出，在所有这些模型中，伸长率法比传统的方法更能提供能量的化学精度。可以给出的差值小于10^<-8> /原子。对于较大的导电聚合物，如聚对苯、聚二乙炔、聚噻吩及其取代体系，以及胶原蛋白三螺旋等多肽，也突出了延伸法的优点。由于该系统对于任何常规处理都是非常大的，并且延伸处理保证了精度，也节省了很多CPU时间。

In this work, some new improvements of the elongation method will be addressed. The elongation calculations are demonstrated to be much more efficient compared to the conventional one with high accuracy. The elongation CPU time is shown as linear or sub-linear scaling for quasi-one-dimensional systems. Parallel calculations were also succeeded in our systems.In the elongation method, after we obtain the electronic structure of the starting cluster, we localize the canonical molecular orbitals into regional localized molecular orbitals so that any polymer chain can be built up by adding a monomer unit to this starting cluster step by step. By this fashion, any random polymer can be theoretically synthesized by the elongation method using parallel CPUs.One can see from our publications that the elongation method can reproduce very high accuracy in total energy with much of CPU time savings compared to the conventional one. The model systems cover non-bonded water chain, weakly bonded system (polyethylene), and very delocalized polymer (polyacetylene). It can be seen that all these models, the elongation method can provide chemical accuracy for the energy compared to the conventional one. The differences can be given to be less than 10^<-8>Hartree/atom.The advantages of the elongation method are also highlighted for larger conducting polymers like polyparaphenylene, polydiacetylene, polythiophene and their substituted systems as well as polypeptides like collagen triple helix. As this system is very large for any conventional treatment and the elongation treatment guarantees the accuracy and also gains much CPU time saving.