Science. 1987 Jan 23;235(4787):458-60. doi: 10.1126/science.235.4787.458.
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.
利用分子动力学，通过将观察到的晶体学结构因子振幅与假定原子模型计算出的振幅之间的差异纳入系统总能量中，对大分子结构进行了精修。该方法的收敛半径大于传统的受约束最小二乘精修。测试案例表明，在对大分子晶体结构进行精修时，需要人工修正的情况减少了。在 crambin 中，动力学计算无需人工干预，就将错位超过 3 埃的残基移动到正确的位置。
