Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics
Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics
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DOI：
10.1016/j.str.2008.03.005
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发表时间：
2008-05-01
期刊：
影响因子：
5.7
通讯作者：
Schulten, Klaus
中科院分区：
文献类型：
--
作者：
Trabuco, Leonardo G.;Villa, Elizabeth;Schulten, Klaus
A novel method to flexibly fit atomic structures into electron microscopy (EM) maps using molecular dynamics simulations is presented. The simulations incorporate the EM data as an external potential added to the molecular dynamics force field, allowing all internal features present in the EM map to be used in the fitting process, while the model remains fully flexible and stereochemically correct. The molecular dynamics flexible fitting (MDFF) method is validated for available crystal structures of protein and RNA in different conformations; measures to assess and monitor the fitting process are introduced. The MDFF method is then used to obtain high-resolution structures of the E coli ribosome in different functional states imaged by cryo-EM.
