一种生物大分子自动分片程序设计技术

A General Macromolecular Automatic Fragmentation Method

为了解决蛋白质等大分子无法使用量子化学的方法精确计算的难题,化学工作者们提出了多种解决方案,其中一个就是分子划片。基于已有的分子划片方法的分片原理,我们实现了一种通用的自动划片技术,能够对分子进行不同划分。这一方法不仅提高了分片的效率和准确性,满足了用户不同的分片需求,还有利于量化计算中利用大规模的并行计算机,提高计算效率。

In order to solve the problem of precise calculations of large molecules such as proteins using the quantum chemistry method, chemists have strived many years to explore a variety of solutions, one of which is the molecular fragmentation methods. According to the principle of the existing fragmentation methods, we realized a general automatic fragmentation method, which can conduct different ways to divide molecules. This method can not only improve the fragmentation＇s efficiency and accuracy and meet the different demands of users, but also be advantageous to using massively parallel computers for quantitative calculations and improve the computational efficiency.