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SOLVE与RESOLVE:自动化结构解析与密度修正

SOLVE and RESOLVE: automated structure solution and density modification.

作者信息

Terwilliger Thomas C

机构信息

Los Alamos National Laboratory, Los Alamos, New Mexico 87545.

出版信息

Methods Enzymol. 2003;374:22-37. doi: 10.1016/S0076-6879(03)74002-6.

Abstract

SOLVE and RESOLVE have shown that it is possible to automate a significant part of the macromolecular X-ray structure determination process. The key elements of seamless and compatible subprograms, scoring algorithms, and error-tolerant software systems have been important in implementing these programs. The principles used in SOLVE and RESOLVE can be applied to other aspects of structure determination as well, suggesting that full automation of the entire structure determination process from scaling diffraction data to a refined model will be possible in the near future.

摘要

SOLVE和RESOLVE已经表明,大分子X射线结构测定过程的很大一部分实现自动化是可能的。无缝且兼容的子程序、评分算法和容错软件系统的关键要素在实施这些程序中发挥了重要作用。SOLVE和RESOLVE中使用的原理也可应用于结构测定的其他方面,这表明在不久的将来,从衍射数据缩放至精修模型的整个结构测定过程实现完全自动化将成为可能。

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