Upgrade of Grid resources for Structural Bioinformatics Research in the Bloomsbury Centre for Bioinformatics

随着生物数据量的大量增加，越来越需要非常强大的计算设施来分析这些数据。Bloomsbury生物信息学中心的主要优势之一是它在结构生物信息学方面的世界领先的专业知识，即使用计算来分析和预测复杂生物分子的结构。这些项目的范围从模拟蛋白质如何折叠到新的图像处理，以允许通过电子显微镜确定蛋白质的结构。其他项目需要将蛋白质结构映射到基因组中所有基因的序列上，并将所有已知的蛋白质家族聚类，以便更好地注释它们的功能。在这个项目中，我们正在寻求建立3个新的计算机集群在三个主要部门，形成中心。每个部门都专注于不同的项目，因此对它们的集群有特定的硬件要求，但是对于非常大的项目（例如折叠基因组中的所有蛋白质），我们能够使用在早期BBSRC项目中开发的特殊软件（称为Jyde）将所有三个集群的功能联合收割机结合起来。

With the massive increase in the amount of biological data, there is an increasing need for very powerful computing facilities to allow this data to be analysed. One of the key strengths of the Bloomsbury Centre for Bioinformatics is it's world leading expertise in structural bioinformatics i.e. the use of computing to analyse and predict the structures of complex biological molecules. The projects range from simulations of how proteins fold to novel image processing to allow the structures of proteins to be determined by electron microscopy. Other projects entail mapping of protein structures onto the sequences of all the genes in a genome and clustering all known protein families in order to better annotate their functions. In this project we are seeking to setup 3 new clusters of computers in the three main departments which form the Centre. Each department focuses on different projects and so have specific hardware requirements for their clusters, however for the very largest projects (e.g. folding all of the proteins in a genome) we are able to combine the power of all three clusters using special software (called Jyde) developed in an earlier BBSRC project.