Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy
Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy
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通过基于刚性片段和局部框架（RF-LF）策略的生物分子原子级重建
DOI：
10.1007/s00894-020-4298-7
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发表时间：
2020-01
影响因子：
2.2
通讯作者：
Zhang John ZengHui
中科院分区：
文献类型：
--
作者：
Li Min;Teng Bing;Lu WenCai;Zhang John ZengHui
Coarse-grained (CG) model has been a powerful tool in bridging the gap between theoretical studies and experimental phenomena in biological computing field. The reconstruction from a CG model to an atomic-detail structure is especially important in CG studies of biological systems. In this work, a rigid-fragment- and local-frame-based (RF-LF) backmapping method was proposed to achieve reverse mapping from CG models to atomic-level structures. The initial atomic-level structures were further refined to yield the final backmapping ones. With the popular Martini force field, the performance of the RF-LF method was extensively examined in the CG → AA (CG to AA) backmapping of protein/DNA/RNA systems. Besides, the RF-LF method was also extended to the backmapping of the TMFF model.
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