Wlodek S, Skillman A G, Nicholls A
OpenEye Scientific Software, 3600 Cerrillos Road, Santa Fe, NM 87507, USA.
Acta Crystallogr D Biol Crystallogr. 2006 Jul;62(Pt 7):741-9. doi: 10.1107/S0907444906016076. Epub 2006 Jun 20.
An automated computational procedure for fitting a ligand into its electron density with the use of the MMFF94 force field and a Gaussian shape description has been developed. It employs a series of adiabatic optimizations of gradually increasing shape potential. Starting from a set of energy-relaxed ligand conformations, the final results are structures realistically strained to fit the crystallographic data.
已开发出一种自动化计算程序，该程序利用MMFF94力场和高斯形状描述将配体拟合到其电子密度中。它采用了一系列形状势逐渐增加的绝热优化方法。从一组能量弛豫的配体构象开始，最终结果是经过实际应变以符合晶体学数据的结构。
