CRYSON

最新推荐文章于 2025-10-27 23:14:10 发布

转载最新推荐文章于 2025-10-27 23:14:10 发布 · 104 阅读

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原文链接：http://www.cnblogs.com/greencolor/archive/2010/10/04/1841796.html

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CRYSON是一款用于评估已知原子结构的大分子溶液散射，并将计算得到的散射曲线拟合到小角中子散射(SANS)实验数据的软件。输入可以是包含蛋白质或蛋白质-DNA(RNA)复合物结构的PDB文件。程序通过多重级数展开计算球面平均散射图案，考虑了水化壳、D2O比例及特定分子的部分氘化。CRYSON能够通过对理论散射曲线进行分辨率函数卷积来匹配实验数据。

CRYSON is a program for evaluating the solution scattering from macromolecules with known atomic structure and fitting it to experimental scattering curves from Small-Angle Neutron Scattering (SANS). As an input one can use a PDB file with an X-ray or NMR structure of a protein or a protein-DNA(RNA) complex. The program uses multipole expansion of the scattering amplitudes to calculate the spherically averaged scattering pattern and takes into account the hydration shell, D2O fraction as well as perdeuteration fraction for individual molecule. Given SANS experimental data, CRYSON can fit the theoretical scattering curve by minimizing the discrepancy (chi-square value). CRYSON smears the theoretical curves using the resolution function to take the instrumental distortion into account.

Running cryson Usage:

$> cryson [PDBFILE] [EXPDATA] [ILLRES] [OPTIONS]

转载于:https://www.cnblogs.com/greencolor/archive/2010/10/04/1841796.html