Department of Chemistry, University of Calgary, Calgary, AB, Canada.
Department of Chemistry, University of Calgary, Calgary, AB, Canada.
Curr Opin Struct Biol. 2018 Apr;49:145-153. doi: 10.1016/j.sbi.2018.03.005. Epub 2018 Mar 16.
Biomolecular structure determination has long relied on heuristics based on physical insight; however, recent efforts to model conformational ensembles and to make sense of sparse, ambiguous, and noisy data have revealed the value of detailed, quantitative physical models in structure determination. We review these two key challenges, describe different approaches to physical modeling in structure determination, and illustrate several successes and emerging technologies enabled by physical modeling.
生物分子结构的测定长期以来一直依赖于基于物理洞察力的启发式方法；然而，最近在建模构象集合和理解稀疏、模糊和嘈杂数据方面的努力表明，在结构测定中详细、定量的物理模型具有价值。我们回顾了这两个关键挑战，描述了结构测定中物理建模的不同方法，并举例说明了物理建模所带来的一些成功和新兴技术。
