给编辑的信:使用图形处理单元加速核磁共振结构的原子细化

IF 0.4 Q4 BIOCHEMICAL RESEARCH METHODS

Journal of the Korean magnetic resonance society Pub Date : 2014-12-20 DOI:10.6564/JKMRS.2014.18.2.069

J. Jee

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引用次数: 1

摘要

为了使用合适的算法或软件方法进行构象空间的搜索，这些方法必须满足实验限制以及定义原子之间物理能量的力场。传统的核磁共振结构计算软件与原子分子动力学(MD)模拟相比，采用简化的力场来提高构象空间的搜索效率。

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Letter to Editor: Accelerating atomistic refinement of NMR structures using Graphics Processing Unit

For performing a search of conformational spaces using a suitable algorithmic or software method, these methods must meet the experimental restraints as well as force field that defines the physical energies between atoms.Traditional software for NMR structure calculation use simplified force fields compared to atomistic molecular dynamics (MD) simulation to enhance the search efficiency of conformational space.

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来源期刊

Journal of the Korean magnetic resonance society BIOCHEMICAL RESEARCH METHODS-

自引率

66.70%

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