CRYSTALLOGRAPHIC R-FACTOR REFINEMENT BY MOLECULAR-DYNAMICS
CRYSTALLOGRAPHIC R-FACTOR REFINEMENT BY MOLECULAR-DYNAMICS
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DOI：
10.1126/science.235.4787.458
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发表时间：
1987-01-23
期刊：
影响因子：
56.9
通讯作者：
KARPLUS, M
中科院分区：
文献类型：
--
作者：
BRUNGER, AT;KURIYAN, J;KARPLUS, M
分子动力学被用来细化大分子结构，将观察到的晶体结构因子振幅之间的差异，从一个假设的原子模型计算到系统的总能量。该方法的收敛半径大于传统的约束最小二乘精化。测试案例表明，在大分子晶体结构的细化过程中减少了手动校正的需要。在crambin中，动力学计算将错位超过3埃的残基移动到正确的位置，而无需人为干预。
Molecular dynamics was used to refine macromolecular structures by incorporating the difference between the observed crystallographic structure factor amplitude and that calculated from an assumed atomic model into the total energy of the system. The method has a radius of convergence that is larger than that of conventional restrained least-squares refinement. Test cases showed that the need for manual corrections during refinement of macromolecular crystal structures is reduced. In crambin, the dynamics calculation moved residues that were misplaced by more than 3 angstroms into the correct positions without human intervention.