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arXiv 2008.03641cs.AImath.OCphysics.bio-ph
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基于线性规划的NMR分配

NMR Assignment through Linear Programming

Princeton University(普林斯顿大学);Albert Einstein College of Medicine(阿尔伯特·爱因斯坦医学院);University of Chicago(芝加哥大学)

Jose F. S. Bravo-Ferreira, David Cowburn, Yuehaw Khoo, Amit Singer

摘要:

核磁共振(NMR)光谱是用于蛋白质结构测定的第二大常用技术(仅次于X射线晶体学)。这种技术的计算挑战涉及解决离散优化问题,该问题将共振频率分配给蛋白质中的每个原子。本文介绍了LIAN(LInear programming Assignment for NMR),这是一种新的线性规划问题,在模拟和实验数据集上得到了最先进的结果。

英文摘要:

Nuclear Magnetic Resonance (NMR) Spectroscopy is the second most used technique (after X-ray crystallography) for structural determination of proteins. A computational challenge in this technique involves solving a discrete optimization problem that assigns the resonance frequency to each atom in the protein. This paper introduces LIAN (LInear programming Assignment for NMR), a novel linear programming formulation of the problem which yields state-of-the-art results in simulated and experimental datasets.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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