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Ab initio structure solution of proteins at atomic resolution using charge-flipping techniques and cloud computing

机译:从头开始的蛋白质在原子结构的解决方案使用charge-flipping技术和决议云计算

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Large protein structures at atomic resolution can be solved in minutes using charge-flipping techniques operating on hundreds of virtual machines (computers) on the Amazon Web Services cloud-computing platform driven by the computer programs TOPAS or TOPAS-Academic at a small financial cost. The speed of operation has allowed charge-flipping techniques to be investigated and modified, leading to two strategies that can solve a large range of difficult protein structures at atomic resolution. Techniques include the use of space-group symmetry restraints on the electron density as well as increasing the intensity of a randomly chosen high-intensity electron-density peak. It is also shown that the use of symmetry restraints increases the chance of finding a solution for low-resolution data. Finally, a flipping strategy that negates 'uranium atom solutions' has been developed for structures that exhibit such solutions during charge flipping.
机译:大的蛋白质结构在原子分辨率使用charge-flipping在几分钟内解决数以百计的虚拟技术操作机器(电脑)亚马逊网络服务云计算平台由电脑驱动的项目TOPAS或TOPAS-Academic小财务成本。允许charge-flipping技术调查和修改,导致两个策略可以解决大范围的困难的蛋白质结构在原子决议。空间群对称性限制的电子密度增加的强度随机选择高强度的电子密度高峰。限制增加了寻找的机会解决方案低分辨率的数据。翻转战略否定的铀原子解决方案的开发结构表现出这样的解决方案在翻转。

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