Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints
Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints
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DOI：
10.1039/c9sc01084j
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发表时间：
2019-07
期刊：
影响因子：
8.4
通讯作者：
P. Tzvetkova;U. Sternberg;Thomas Gloge;A. Navarro‐Vázquez;B. Luy
中科院分区：
文献类型：
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作者：
P. Tzvetkova;U. Sternberg;Thomas Gloge;A. Navarro‐Vázquez;B. Luy
在分子动力学模拟中使用张量取向约束的NMR衍生的残余偶极耦合（RDC）带来了详细的结构模型的灵活的分子在溶液中达到。
The use of tensorial orientational constraints for NMR-derived residual dipolar couplings (RDCs) in molecular dynamics simulations brings detailed structural models of flexible molecules in solution in reach.