Interpreting solution X-ray scattering data using molecular simulations
Interpreting solution X-ray scattering data using molecular simulations
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DOI：
10.1016/j.sbi.2017.11.002
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发表时间：
2018-04-01
影响因子：
6.8
通讯作者：
Hub, Jochen S.
中科院分区：
文献类型：
--
作者：
Hub, Jochen S.
溶液中的小角度和广角 X 射线散射（SAXS、WAXS、SWAXS）是一种越来越准确的方法，用于在接近自然条件下获取有关生物分子结构、系综和时间分辨动力学的信息。然而，由于数据的信息含量低、水化层的散射贡献以及未知的系统误差，通过计算方法对溶液散射数据的解释变得复杂。根据可用的计算方法，我们首先回顾了 SWAXS 数据解释的主要计算挑战。分子动力学 (MD) 模拟可能有助于克服这些挑战，并以多种方式指导 SWAXS 的解释。原子力场中的物理信息补充了低信息SWAXS数据；显式溶剂 MD 可用于预测溶剂散射，MD 相关采样方法可指导针对 SWAXS 数据的结构细化。
Small-angle and wide-angle X-ray scattering in solution (SAXS, WAXS, SWAXS) is an increasingly accurate method for obtaining information on biomolecular structures, ensembles, and time-resolved dynamics at near-native conditions. However, the interpretation of the solution scattering data by computational methods is complicated by the low information content of the data, by scattering contributions from the hydration layer, and by unknown systematic errors. In the light of available computational methods, we first review the main computational challenges with the interpretation of SWAXS data. Molecular dynamics (MD) simulations may help to overcome these challenges and guide the interpretation of SWAXS in multiple ways. The physical information in atomistic force fields complements the low-information SWAXS data; explicit-solvent MD may be used to predict solvent scattering, and the MD-related sampling methods may guide the structure refinement against SWAXS data.