Advances in the molecular dynamics flexible fitting method for cryo-EM modeling.
Advances in the molecular dynamics flexible fitting method for cryo-EM modeling.
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DOI：
10.1016/j.ymeth.2016.01.009
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发表时间：
2016-05-01
期刊：
影响因子：
--
通讯作者：
Schulten K
中科院分区：
文献类型：
--
作者：
McGreevy R;Teo I;Singharoy A;Schulten K
分子动力学柔性拟合（MDFF）是一种成熟的技术，用于将分子的所有原子结构拟合到相应的低温电子显微镜（cryo-EM）密度中。MDFF的实际应用很简单，但要求用户了解每个案例可能带来的各种挑战并采取措施。其中一些挑战来自分子结构的复杂性或待解释的可用结构模型和密度的有限质量，而另一些挑战则来自MDFF本身的复杂性。本文概述了自MDFF成立以来为克服共同挑战并成功执行MDFF模拟而制定的策略。
Molecular Dynamics Flexible Fitting (MDFF) is an established technique for fitting all-atom structures of molecules into corresponding cryo-electron microscopy (cryo-EM) densities. The practical application of MDFF is simple but requires a user to be aware of and take measures against a variety of possible challenges presented by each individual case. Some of these challenges arise from the complexity of a molecular structure or the limited quality of available structural models and densities to be interpreted, while others stem from the intricacies of MDFF itself. The current article serves as an overview of the strategies that have been developed since MDFF's inception to overcome common challenges and successfully perform MDFF simulations.