Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Annu Rev Biophys. 2013;42:265-87. doi: 10.1146/annurev-biophys-083012-130253. Epub 2013 Feb 28.
Advances in our understanding of macromolecular structure come from experimental methods, such as X-ray crystallography, and also computational analysis of the growing number of atomic models obtained from such experiments. The later analyses have made it possible to develop powerful tools for structure prediction and optimization in the absence of experimental data. In recent years, a synergy between these computational methods for crystallographic structure determination and structure prediction and optimization has begun to be exploited. We review some of the advances in the algorithms used for crystallographic structure determination in the Phenix and Crystallography & NMR System software packages and describe how methods from ab initio structure prediction and refinement in Rosetta have been applied to challenging crystallographic problems. The prospects for future improvement of these methods are discussed.
我们对大分子结构的理解的进展来自实验方法，例如 X 射线晶体学，以及对从这些实验中获得的越来越多的原子模型的计算分析。这些后期分析使得在没有实验数据的情况下开发结构预测和优化的强大工具成为可能。近年来，这些用于晶体学结构测定和结构预测和优化的计算方法之间的协同作用开始得到利用。我们回顾了 Phenix 和 Crystallography & NMR System 软件包中用于晶体学结构测定的算法的一些进展，并描述了如何将从头预测和罗塞塔精修方法应用于晶体学的挑战性问题。讨论了这些方法未来改进的前景。
