Feig M, Rotkiewicz P, Kolinski A, Skolnick J, Brooks C L
Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037, USA.
Proteins. 2000 Oct 1;41(1):86-97. doi: 10.1002/1097-0134(20001001)41:1<86::aid-prot110>3.0.co;2-y.
A procedure for the reconstruction of all-atom protein structures from side-chain center-based low-resolution models is introduced and applied to a set of test proteins with high-resolution X-ray structures. The accuracy of the rebuilt all-atom models is measured by root mean square deviations to the corresponding X-ray structures and percentages of correct chi(1) and chi(2) side-chain dihedrals. The benefit of including C(alpha) positions in the low-resolution model is examined, and the effect of lattice-based models on the reconstruction accuracy is discussed. Programs and scripts implementing the reconstruction procedure are made available through the NIH research resource for Multiscale Modeling Tools in Structural Biology (http://mmtsb.scripps.edu).
介绍了一种从基于侧链中心的低分辨率模型重建全原子蛋白质结构的方法，并将其应用于一组具有高分辨率X射线结构的测试蛋白质。通过与相应X射线结构的均方根偏差以及正确的χ(1)和χ(2)侧链二面角的百分比来衡量重建的全原子模型的准确性。研究了在低分辨率模型中纳入α碳原子位置的益处，并讨论了基于晶格的模型对重建准确性的影响。通过美国国立卫生研究院（NIH）的结构生物学多尺度建模工具研究资源（http://mmtsb.scripps.edu）提供了实现重建过程的程序和脚本。
