Atomic refinement using orientational restraints from solid-state NMR
Atomic refinement using orientational restraints from solid-state NMR
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DOI：
10.1006/jmre.2000.2193
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发表时间：
2000-11-01
影响因子：
2.2
通讯作者：
Cross, TA
中科院分区：
文献类型：
--
作者：
Bertram, R;Quine, JR;Cross, TA
我们描述了在分子结构的原子细化中使用固态核磁共振定向约束的程序。 Minimization of an energy function can be performed through either (or both) least-squares minimization or molecular dynamics employing simulated annealing.能量或惩罚函数由惩罚偏离“理想”参数（例如共价键长度）的术语和惩罚偏离方向数据的术语组成。因此，改进努力产生与取向数据的良好拟合，同时保持良好的立体化学。 The software is in the form of a module for the popular refinement package CNS and is several orders of magnitude faster than previous software for refinement with orientational data.精化所需的计算机时间短，消除了利用固态 NMR 确定蛋白质结构的困难之一。 (C) 2000 年学术出版社。
We describe a procedure for using orientational restraints from solid-state NMR in the atomic refinement of molecular structures. Minimization of an energy function can be performed through either (or both) least-squares minimization or molecular dynamics employing simulated annealing. The energy, or penalty, function consists of terms penalizing deviation from "ideal" parameters such as covalent bond lengths and terms penalizing deviation from orientational data. Thus, the refinement strives to produce a good fit to orientational data while maintaining good stereochemistry. The software is in the form of a module for the popular refinement package CNS and is several orders of magnitude faster than previous software for refinement with orientational data. The short computer time required for refinement removes one of the difficulties in protein structure determination with solid-state NMR. (C) 2000 Academic Press.