折叠(DSP实现)
蛋白质折叠
过程(计算)
计算机科学
可视化
分子动力学
表征(材料科学)
分辨率(逻辑)
高分辨率
化学
生物系统
数据挖掘
纳米技术
人工智能
材料科学
计算化学
生物
工程类
地理
电气工程
操作系统
遥感
生物化学
作者
Jennifer Ferina,Valerie Daggett
标识
DOI:10.1016/j.jmb.2019.02.026
摘要
Protein folding/unfolding is a complicated process that defies high-resolution characterization by experimental methods. As an alternative, atomistic molecular dynamics simulations are now routinely employed to elucidate and magnify the accompanying conformational changes and the role of solvent in the folding process. However, the level of detail necessary to map the process at high spatial–temporal resolution provides an overwhelming amount of data. As more and better tools are developed for analysis of these large data sets and validation of the simulations, one is still left with the problem of visualizing the results in ways that provide insight into the folding/unfolding process. While viewing and interrogating static crystal structures has become commonplace, more and different approaches are required for dynamic, interconverting, unfolding, and refolding proteins. Here we review a variety of approaches, ranging from straightforward to complex and unintuitive for multiscale analysis and visualization of protein folding and unfolding.
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